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PUBCHEM-ZINC02043253

 MMsINC code: MMs02863970
Type: Ionized
Formula: C11H8NO2-
SMILES:   O=C([O-])/C(=C(/C)\c1ccccc1)/C#N
InChI:   InChI=1/C11H9NO2/c1-8(10(7-12)11(13)14)9-5-3-2-4-6-9/h2-6H,1H3,(H,13,14)/p-1/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.19 g/mol  logS: -2.83791  SlogP: 0.733584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18253  Sterimol/B1: 2.35482  Sterimol/B2: 2.40866  Sterimol/B3: 4.32617
  Sterimol/B4: 6.28034  Sterimol/L: 11.5622 
 
 Surface and Volume Properties
  Accessible surface: 386.559  Positive charged surface: 175.24  Negative charged surface: 211.319  Volume: 182
  Hydrophobic surface: 240.926  Hydrophilic surface: 145.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02863969
PUBCHEM-ZINC02043253