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PUBCHEM-ZINC00403449

 MMsINC code: MMs02676521
Type: Neutral
Formula: C8H7NO
SMILES:   OCc1ccc(cc1)C#N
InChI:   InChI=1/C8H7NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.15 g/mol  logS: -1.50683  SlogP: 1.31698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418202  Sterimol/B1: 2.18786  Sterimol/B2: 2.42923  Sterimol/B3: 2.92421
  Sterimol/B4: 4.83072  Sterimol/L: 11.6197 
 
 Surface and Volume Properties
  Accessible surface: 322.777  Positive charged surface: 184.633  Negative charged surface: 138.145  Volume: 136.75
  Hydrophobic surface: 180.554  Hydrophilic surface: 142.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.