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PUBCHEM-ZINC06015831

 MMsINC code: MMs03491606
Type: Neutral
Formula: C14H13NO2
SMILES:   O(C(=O)/C(=C\C(=C/c1ccccc1)\C)/C#N)C
InChI:   InChI=1/C14H13NO2/c1-11(8-12-6-4-3-5-7-12)9-13(10-15)14(16)17-2/h3-9H,1-2H3/b11-8+,13-9-

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Potential Energy
Epot(MMFF94)=74.2172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -4.12251  SlogP: 2.71288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133359  Sterimol/B1: 2.02646  Sterimol/B2: 3.67822  Sterimol/B3: 5.0642
  Sterimol/B4: 5.0768  Sterimol/L: 13.6243 
 
 Surface and Volume Properties
  Accessible surface: 466.474  Positive charged surface: 292.524  Negative charged surface: 173.951  Volume: 232.125
  Hydrophobic surface: 368.933  Hydrophilic surface: 97.541
 
 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.