3D structure for 3-(4-hydroxy-2-methoxyphenoxy)-1,2-propanediol-1-carbamate

91667960
  -OEChem-05101917583D

33 33  0     1  0  0  0  0  0999 V2000
   -0.0246    1.5501   -0.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272    2.8906   -0.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -0.2884    0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.0813   -1.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163   -0.9874    0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -2.0017   -0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -2.3564    1.7233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746    2.0098    0.1646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8059    2.0126    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374    0.6163   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    0.9123   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -0.4063   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    1.5925    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -1.0445   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    0.9542    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -0.3644    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -1.5824    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -2.4256   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    2.3882    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    1.3915    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    3.0375    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    0.2593   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    0.6592   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.6225    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -2.0672   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    2.5634   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939    1.4898    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -2.8077   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -3.0683   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -2.4755   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981   -1.8933    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -3.3456    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -1.9628    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02500

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OCC(O)COC(N)=O)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO6/c1-16-10-4-7(13)2-3-9(10)17-5-8(14)6-18-11(12)15/h2-4,8,13-14H,5-6H2,1H3,(H2,12,15)

> <INCHI_KEY>
IWSVCSXGAQOZED-UHFFFAOYSA-N

> <FORMULA>
C11H15NO6

> <MOLECULAR_WEIGHT>
257.242

> <EXACT_MASS>
257.089937207

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.281042827606576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(4-hydroxy-2-methoxyphenoxy)propyl carbamate

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.14148088566666642

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.604094396388032

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.915316622029557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3962357198601185

> <JCHEM_POLAR_SURFACE_AREA>
111.24000000000001

> <JCHEM_REFRACTIVITY>
61.048300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(2-hydroxyphenoxy)propyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 3-(4-hydroxy-2-methoxyphenoxy)-1,2-propanediol-1-carbamate

Structure for 3-(4-hydroxy-2-methoxyphenoxy)-1,2-propanediol-1-carbamate