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MAYBRIDGE-ZINC00103499

 MMsINC code: MMs02132134
Type: Neutral
Formula: C14H13NO2
SMILES:   O(CC)C(=O)/C(/C#N)=C\1/CCc2c/1cccc2
InChI:   InChI=1/C14H13NO2/c1-2-17-14(16)13(9-15)12-8-7-10-5-3-4-6-11(10)12/h3-6H,2,7-8H2,1H3/b13-12+

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Potential Energy
Epot(MMFF94)=48.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -3.68888  SlogP: 2.47305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173455  Sterimol/B1: 2.37979  Sterimol/B2: 2.37999  Sterimol/B3: 4.32226
  Sterimol/B4: 4.74334  Sterimol/L: 15.0494 
 
 Surface and Volume Properties
  Accessible surface: 462.403  Positive charged surface: 286.508  Negative charged surface: 175.895  Volume: 228.125
  Hydrophobic surface: 349.656  Hydrophilic surface: 112.747
 
 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.