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PUBCHEM-ZINC06094842

 MMsINC code: MMs03540930
Type: Neutral
Formula: C22H12O
SMILES:   Oc1c-2c(-c3c4c-2cc2c5c4c(cc3)ccc5ccc2)ccc1
InChI:   InChI=1/C22H12O/c23-18-6-2-5-15-16-10-9-13-8-7-12-3-1-4-14-11-17(21(15)18)22(16)20(13)19(12)14/h1-11,23H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.337 g/mol  logS: -9.31533  SlogP: 5.937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00193878  Sterimol/B1: 2.13752  Sterimol/B2: 2.17553  Sterimol/B3: 2.78277
  Sterimol/B4: 8.03724  Sterimol/L: 14.2065 
 
 Surface and Volume Properties
  Accessible surface: 492.209  Positive charged surface: 228.858  Negative charged surface: 207.594  Volume: 280.75
  Hydrophobic surface: 450.803  Hydrophilic surface: 41.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.