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PUBCHEM-ZINC06118192

 MMsINC code: MMs03547223
Type: Neutral
Formula: C20H20O
SMILES:   OC1CCCCC1c1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C20H20O/c21-19-12-6-5-11-18(19)20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20/h1-4,7-10,13,18-19,21H,5-6,11-12H2/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.379 g/mol  logS: -6.11706  SlogP: 5.0115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121118  Sterimol/B1: 3.18849  Sterimol/B2: 3.51699  Sterimol/B3: 3.74788
  Sterimol/B4: 8.99788  Sterimol/L: 12.8299 
 
 Surface and Volume Properties
  Accessible surface: 496.664  Positive charged surface: 307.433  Negative charged surface: 169.941  Volume: 284
  Hydrophobic surface: 471.88  Hydrophilic surface: 24.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.