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PUBCHEM-ZINC00363222

 MMsINC code: MMs02663066
Type: Neutral
Formula: C15H11NO2
SMILES:   O(C(=O)\C=C\c1cc2c(cc1C#N)cccc2)C
InChI:   InChI=1/C15H11NO2/c1-18-15(17)7-6-13-8-11-4-2-3-5-12(11)9-14(13)10-16/h2-9H,1H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.258 g/mol  logS: -4.50124  SlogP: 2.89768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0040959  Sterimol/B1: 2.37406  Sterimol/B2: 2.37506  Sterimol/B3: 3.5603
  Sterimol/B4: 7.16686  Sterimol/L: 15.1975 
 
 Surface and Volume Properties
  Accessible surface: 476.479  Positive charged surface: 257.481  Negative charged surface: 207.07  Volume: 236.625
  Hydrophobic surface: 359.151  Hydrophilic surface: 117.328
 
 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.