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OAKWOOD-ZINC04313148

 MMsINC code: MMs02553240
Type: Neutral
Formula: C12H7NO2
SMILES:   o1c(ccc1C=O)-c1ccc(cc1)C#N
InChI:   InChI=1/C12H7NO2/c13-7-9-1-3-10(4-2-9)12-6-5-11(8-14)15-12/h1-6,8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.193 g/mol  logS: -3.88867  SlogP: 2.63078  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.68007e-07  Sterimol/B1: 2.0972  Sterimol/B2: 2.09844  Sterimol/B3: 2.68934
  Sterimol/B4: 5.20707  Sterimol/L: 14.4994 
 
 Surface and Volume Properties
  Accessible surface: 404.06  Positive charged surface: 207.375  Negative charged surface: 196.685  Volume: 188.75
  Hydrophobic surface: 251.248  Hydrophilic surface: 152.812
 
 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.