3D structure for MF268 (DB04021)

5288799
  -OEChem-10051720263D

49 49  0     1  0  0  0  0  0999 V2000
   -5.0303   -1.3479   -0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9196   -2.2707   -0.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.6376    0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679   -0.4344    0.5477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -0.3587    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    0.9050   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    1.8706    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -1.6415    0.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7115   -0.4014   -1.3304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1155    1.7263    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    1.4135    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162    1.3490    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -2.6719    1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706   -0.1703   -2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    1.0084   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.9765    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    0.6054   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    0.5517   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169   -1.7469    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -0.6130    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    0.0389    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    1.3552   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    1.6115   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058    2.2001    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    2.6813    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -2.0817   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395   -0.8311   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    0.9697    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    2.6759    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    2.1832   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    0.4549   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    2.3130    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    0.5933    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.0337   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    1.7503   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -2.2916    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   -3.5765    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -2.9483    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861    0.2092   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    0.5404   -2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3205   -1.1137   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    0.2509    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    1.9571    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    1.3402   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707   -0.3678   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    0.3241   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803    1.5200   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304   -0.1501    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982   -2.3134    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 48  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04021

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UXVBAZRPAJEAHR-GASCZTMLSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(C)CN(CCCCCCCCNC=O)C[C@@]([H])(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/t14-,15+

> <INCHI_KEY>
UXVBAZRPAJEAHR-GASCZTMLSA-N

> <FORMULA>
C15H30N2O2

> <MOLECULAR_WEIGHT>
270.4109

> <EXACT_MASS>
270.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9578048973875428

> <JCHEM_AVERAGE_POLARIZABILITY>
33.43643345302446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl}formamide

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.133580219666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.357986261083553

> <JCHEM_PKA_STRONGEST_BASIC>
8.356014890170497

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
78.7173

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for MF268 (DB04021)

Structure for MF268 (DB04021)