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CHEMBLOCK-ZINC05840365

 MMsINC code: MMs00581118
Type: Neutral
Formula: C17H20O3
SMILES:   Oc1ccc(cc1)C12CC3(CC(C1)CC(C2)C3)C(O)=O
InChI:   InChI=1/C17H20O3/c18-14-3-1-13(2-4-14)16-6-11-5-12(7-16)9-17(8-11,10-16)15(19)20/h1-4,11-12,18H,5-10H2,(H,19,20)/t11-,12+,16+,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.344 g/mol  logS: -4.12446  SlogP: 3.3148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147676  Sterimol/B1: 3.47185  Sterimol/B2: 3.57797  Sterimol/B3: 3.72953
  Sterimol/B4: 5.9939  Sterimol/L: 13.4374 
 
 Surface and Volume Properties
  Accessible surface: 461.48  Positive charged surface: 313.683  Negative charged surface: 147.797  Volume: 260
  Hydrophobic surface: 329.192  Hydrophilic surface: 132.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00581119
CHEMBLOCK-ZINC05840365