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NCID-ZINC01697603

 MMsINC code: MMs02328132
Type: Neutral
Formula: C20H16O2
SMILES:   O1C(=CC(=CC1=O)c1ccccc1)\C=C(/C)\c1ccccc1
InChI:   InChI=1/C20H16O2/c1-15(16-8-4-2-5-9-16)12-19-13-18(14-20(21)22-19)17-10-6-3-7-11-17/h2-14H,1H3/b15-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.346 g/mol  logS: -5.92656  SlogP: 4.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073781  Sterimol/B1: 2.3857  Sterimol/B2: 2.85109  Sterimol/B3: 4.15962
  Sterimol/B4: 7.49165  Sterimol/L: 15.1977 
 
 Surface and Volume Properties
  Accessible surface: 529.543  Positive charged surface: 304.28  Negative charged surface: 225.263  Volume: 295.75
  Hydrophobic surface: 495.77  Hydrophilic surface: 33.773
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.