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PUBCHEM-ZINC02509368

 MMsINC code: MMs02890836
Type: Neutral
Formula: C8H5NO2
SMILES:   o1cccc1\C=C(/C#N)\C=O
InChI:   InChI=1/C8H5NO2/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4,6H/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.133 g/mol  logS: -2.03534  SlogP: 1.38548  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.15757e-07  Sterimol/B1: 2.09703  Sterimol/B2: 2.09819  Sterimol/B3: 3.43263
  Sterimol/B4: 4.86096  Sterimol/L: 11.1316 
 
 Surface and Volume Properties
  Accessible surface: 322.271  Positive charged surface: 158.231  Negative charged surface: 164.04  Volume: 141
  Hydrophobic surface: 198.719  Hydrophilic surface: 123.552
 
 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.