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OAKWOOD-ZINC01257278

 MMsINC code: MMs02543147
Type: Neutral
Formula: C14H9NO
SMILES:   O=Cc1cc(ccc1)-c1cc(ccc1)C#N
InChI:   InChI=1/C14H9NO/c15-9-11-3-1-5-13(7-11)14-6-2-4-12(8-14)10-16/h1-8,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7316 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: 6.21737e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10412  Sterimol/B3: 2.53145
  Sterimol/B4: 6.36976  Sterimol/L: 13.8561 
 
 Surface and Volume Properties
  Accessible surface: 419.432  Positive charged surface: 198.03  Negative charged surface: 210.331  Volume: 208.125
  Hydrophobic surface: 279.464  Hydrophilic surface: 139.968
 
 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.