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NCID-ZINC01584768

 MMsINC code: MMs02241328
Type: Tautomer
Formula: C12H15NO2
SMILES:   O=C(\C=C(/O)\Nc1ccccc1)CCC
InChI:   InChI=1/C12H15NO2/c1-2-6-11(14)9-12(15)13-10-7-4-3-5-8-10/h3-5,7-9,13,15H,2,6H2,1H3/b12-9-

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Potential Energy
Epot(MMFF94)=45.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -2.4729  SlogP: 2.8671  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0234546  Sterimol/B1: 2.76466  Sterimol/B2: 2.84976  Sterimol/B3: 3.81102
  Sterimol/B4: 3.85735  Sterimol/L: 15.8276 
 
 Surface and Volume Properties
  Accessible surface: 446.062  Positive charged surface: 289.259  Negative charged surface: 156.803  Volume: 210.25
  Hydrophobic surface: 353.248  Hydrophilic surface: 92.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02241326
NCID-ZINC01584768