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PUBCHEM-ZINC01258208

 MMsINC code: MMs02791964
Type: Neutral
Formula: C14H9NO
SMILES:   O=Cc1cc(ccc1)-c1ccccc1C#N
InChI:   InChI=1/C14H9NO/c15-9-13-5-1-2-7-14(13)12-6-3-4-11(8-12)10-16/h1-8,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.443 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: 0.0693509  Sterimol/B1: 2.8778  Sterimol/B2: 3.30582  Sterimol/B3: 3.44634
  Sterimol/B4: 5.5701  Sterimol/L: 12.9 
 
 Surface and Volume Properties
  Accessible surface: 420.521  Positive charged surface: 215.71  Negative charged surface: 200.376  Volume: 207.25
  Hydrophobic surface: 295.235  Hydrophilic surface: 125.286
 
 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.