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PUBCHEM-ZINC06067743

 MMsINC code: MMs03520692
Type: Neutral
Formula: C18H22O3
SMILES:   OC1C2C3CCC(=O)C3(CCC2c2c(C1)cc(O)cc2)C
InChI:   InChI=1/C18H22O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-15,17,19-20H,4-7,9H2,1H3/t13-,14+,15+,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -2.45447  SlogP: 2.78817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098685  Sterimol/B1: 1.969  Sterimol/B2: 3.57062  Sterimol/B3: 4.81084
  Sterimol/B4: 6.07525  Sterimol/L: 14.0905 
 
 Surface and Volume Properties
  Accessible surface: 475.645  Positive charged surface: 325.673  Negative charged surface: 149.972  Volume: 277.125
  Hydrophobic surface: 338.799  Hydrophilic surface: 136.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.