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PUBCHEM-ZINC00085177

 MMsINC code: MMs02632107
Type: Neutral
Formula: C9H7NO2
SMILES:   o1cccc1\C=C(/C(=O)C)\C#N
InChI:   InChI=1/C9H7NO2/c1-7(11)8(6-10)5-9-3-2-4-12-9/h2-5H,1H3/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.16 g/mol  logS: -2.3415  SlogP: 1.77558  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0108876  Sterimol/B1: 2.37492  Sterimol/B2: 2.37519  Sterimol/B3: 3.84324
  Sterimol/B4: 4.17943  Sterimol/L: 12.0679 
 
 Surface and Volume Properties
  Accessible surface: 351.702  Positive charged surface: 170.767  Negative charged surface: 180.935  Volume: 158.125
  Hydrophobic surface: 255.49  Hydrophilic surface: 96.212
 
 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.