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PUBCHEM-ZINC02581327

MMsINC code: MMs02903995

Type: Neutral
Formula: C7H5NO2
SMILES:   Oc1cc(O)ccc1C#N
InChI:   InChI=1/C7H5NO2/c8-4-5-1-2-6(9)3-7(5)10/h1-3,9-10H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.5806 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: 0.0196009  Sterimol/B1: 2.097  Sterimol/B2: 2.40598  Sterimol/B3: 2.77118
  Sterimol/B4: 4.91704  Sterimol/L: 10.2861 
 
 Surface and Volume Properties
  Accessible surface: 305.108  Positive charged surface: 165.397  Negative charged surface: 139.711  Volume: 124.125
  Hydrophobic surface: 132.414  Hydrophilic surface: 172.694
 
 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.