3D structure for Metaxalone (DB00660)

15459
  -OEChem-10051719203D

31 32  0     1  0  0  0  0  0999 V2000
   -2.6201    0.9320   -0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -0.0033   -1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.4597    1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -0.5776    0.7002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -0.2760   -1.0597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6461   -1.1515   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -0.8894   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    0.6739    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -0.0111   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -1.1806   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    1.1508   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -1.1885    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    1.1427   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.0269    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -2.4391    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    2.3849    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -0.0150   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -1.0475   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -2.2105   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -1.0501    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -1.8477   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -0.9857    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -2.1079   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    2.0571   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088   -0.0331    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -2.2180    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -3.0136    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -3.0620    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    2.4346    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    3.2801   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    2.4133   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00660

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)

> <INCHI_KEY>
IMWZZHHPURKASS-UHFFFAOYSA-N

> <FORMULA>
C12H15NO3

> <MOLECULAR_WEIGHT>
221.2524

> <EXACT_MASS>
221.105193351

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.179434446682564e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
23.739774249903082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
2.371813386

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.143908605518101

> <JCHEM_PKA_STRONGEST_BASIC>
-4.853175271283958

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
59.322

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 Metaxalone (DB00660)

Structure for Metaxalone (DB00660)