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PUBCHEM-ZINC06018704

 MMsINC code: MMs03494291
Type: Neutral
Formula: C14H12O2
SMILES:   O(C)C1=CC=C(C=CC1=O)c1ccccc1
InChI:   InChI=1/C14H12O2/c1-16-14-10-8-12(7-9-13(14)15)11-5-3-2-4-6-11/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.248 g/mol  logS: -3.45209  SlogP: 2.7392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0691827  Sterimol/B1: 2.15117  Sterimol/B2: 2.94197  Sterimol/B3: 3.52578
  Sterimol/B4: 6.09559  Sterimol/L: 14.0434 
 
 Surface and Volume Properties
  Accessible surface: 430.621  Positive charged surface: 257.29  Negative charged surface: 173.331  Volume: 215
  Hydrophobic surface: 378.132  Hydrophilic surface: 52.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.