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CHEMSTAR-ZINC04017431

 MMsINC code: MMs01088109
Type: Neutral
Formula: C17H20O2
SMILES:   OC(=O)c1ccc(cc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C17H20O2/c18-16(19)14-1-3-15(4-2-14)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,18,19)/t11-,12+,13-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.345 g/mol  logS: -6.15906  SlogP: 3.8526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122596  Sterimol/B1: 2.577  Sterimol/B2: 3.62309  Sterimol/B3: 3.6264
  Sterimol/B4: 5.33783  Sterimol/L: 13.896 
 
 Surface and Volume Properties
  Accessible surface: 451.048  Positive charged surface: 314.067  Negative charged surface: 136.981  Volume: 255.375
  Hydrophobic surface: 356.2  Hydrophilic surface: 94.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01088110
CHEMSTAR-ZINC04017431