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PUBCHEM-ZINC02581328

 MMsINC code: MMs02903996
Type: Neutral
Formula: C7H5NO2
SMILES:   Oc1cccc(O)c1C#N
InChI:   InChI=1/C7H5NO2/c8-4-5-6(9)2-1-3-7(5)10/h1-3,9-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0069 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: 0.0293531  Sterimol/B1: 2.097  Sterimol/B2: 2.26004  Sterimol/B3: 4.16925
  Sterimol/B4: 4.17059  Sterimol/L: 9.84908 
 
 Surface and Volume Properties
  Accessible surface: 305.746  Positive charged surface: 163.653  Negative charged surface: 142.093  Volume: 124.125
  Hydrophobic surface: 141.469  Hydrophilic surface: 164.277
 
 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.