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CHEMBRIDGE-ZINC04864730

 MMsINC code: MMs00804685
Type: Tautomer
Formula: C14H15NO2
SMILES:   O=C1CCCC(=O)C1\C=N/Cc1ccccc1
InChI:   InChI=1/C14H15NO2/c16-13-7-4-8-14(17)12(13)10-15-9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2/b15-10-

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Potential Energy
Epot(MMFF94)=36.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.01939  SlogP: 2.4621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511837  Sterimol/B1: 2.92733  Sterimol/B2: 3.76688  Sterimol/B3: 3.98308
  Sterimol/B4: 4.07838  Sterimol/L: 14.8921 
 
 Surface and Volume Properties
  Accessible surface: 464.725  Positive charged surface: 277.7  Negative charged surface: 187.025  Volume: 229.125
  Hydrophobic surface: 369.109  Hydrophilic surface: 95.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00804684
CHEMBRIDGE-ZINC04864730