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NCID-ZINC05081160

 MMsINC code: MMs02437573
Type: Neutral
Formula: C21H12O2
SMILES:   O1c2c(c3c(cc2)cccc3)C(=O)c2c3c(ccc12)cccc3
InChI:   InChI=1/C21H12O2/c22-21-19-15-7-3-1-5-13(15)9-11-17(19)23-18-12-10-14-6-2-4-8-16(14)20(18)21/h1-12H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.325 g/mol  logS: -7.7624  SlogP: 5.3297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00404396  Sterimol/B1: 2.12223  Sterimol/B2: 2.59185  Sterimol/B3: 3.34773
  Sterimol/B4: 6.54292  Sterimol/L: 14.9506 
 
 Surface and Volume Properties
  Accessible surface: 504.819  Positive charged surface: 254.289  Negative charged surface: 228.638  Volume: 282.75
  Hydrophobic surface: 485.429  Hydrophilic surface: 19.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.