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PUBCHEM-ZINC00405075

 MMsINC code: MMs02676799
Type: Neutral
Formula: C7H5NO2
SMILES:   Oc1ccc(O)cc1C#N
InChI:   InChI=1/C7H5NO2/c8-4-5-3-6(9)1-2-7(5)10/h1-3,9-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.122 g/mol  logS: -1.01191  SlogP: 0.969484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170915  Sterimol/B1: 2.20433  Sterimol/B2: 2.30517  Sterimol/B3: 3.04922
  Sterimol/B4: 5.30333  Sterimol/L: 9.34976 
 
 Surface and Volume Properties
  Accessible surface: 305.729  Positive charged surface: 165.803  Negative charged surface: 139.925  Volume: 125
  Hydrophobic surface: 132.785  Hydrophilic surface: 172.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.