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CHEMSTAR-ZINC04579101

 MMsINC code: MMs01119994
Type: Neutral
Formula: C14H13NO2
SMILES:   O(CC)C(=O)/C(=C/C=C/c1ccccc1)/C#N
InChI:   InChI=1/C14H13NO2/c1-2-17-14(16)13(11-15)10-6-9-12-7-4-3-5-8-12/h3-10H,2H2,1H3/b9-6+,13-10-

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Potential Energy
Epot(MMFF94)=57.8684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -4.11932  SlogP: 2.71288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00937742  Sterimol/B1: 2.4818  Sterimol/B2: 2.66214  Sterimol/B3: 3.04003
  Sterimol/B4: 7.09414  Sterimol/L: 15.0668 
 
 Surface and Volume Properties
  Accessible surface: 489.297  Positive charged surface: 274.812  Negative charged surface: 214.485  Volume: 233
  Hydrophobic surface: 362.266  Hydrophilic surface: 127.031
 
 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.