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PUBCHEM-ZINC06067756

 MMsINC code: MMs03520707
Type: Neutral
Formula: C18H22O3
SMILES:   OC1CC2C3CCC(=O)C3(CCC2c2c1cc(O)cc2)C
InChI:   InChI=1/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -2.90822  SlogP: 3.4038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955654  Sterimol/B1: 1.969  Sterimol/B2: 3.58948  Sterimol/B3: 4.80919
  Sterimol/B4: 5.58596  Sterimol/L: 14.1731 
 
 Surface and Volume Properties
  Accessible surface: 476.657  Positive charged surface: 312.531  Negative charged surface: 164.127  Volume: 277.5
  Hydrophobic surface: 330.089  Hydrophilic surface: 146.568
 
 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.