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PUBCHEM-ZINC01259699

 MMsINC code: MMs02792451
Type: Neutral
Formula: C14H9NO
SMILES:   O=Cc1ccc(cc1)-c1ccccc1C#N
InChI:   InChI=1/C14H9NO/c15-9-13-3-1-2-4-14(13)12-7-5-11(10-16)6-8-12/h1-8,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.232 g/mol  logS: -4.1683  SlogP: 3.03778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503573  Sterimol/B1: 2.69349  Sterimol/B2: 3.10596  Sterimol/B3: 3.49449
  Sterimol/B4: 5.2341  Sterimol/L: 13.4099 
 
 Surface and Volume Properties
  Accessible surface: 421.968  Positive charged surface: 215.884  Negative charged surface: 201.649  Volume: 208.125
  Hydrophobic surface: 296.029  Hydrophilic surface: 125.939
 
 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.