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PUBCHEM-ZINC02014447

 MMsINC code: MMs02851120
Type: Neutral
Formula: C13H15NO2
SMILES:   O1CCCC(C(=O)Nc2ccccc2)=C1C
InChI:   InChI=1/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=47.9341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.42868  SlogP: 2.7095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613219  Sterimol/B1: 2.19848  Sterimol/B2: 2.24788  Sterimol/B3: 3.96506
  Sterimol/B4: 5.94978  Sterimol/L: 14.0964 
 
 Surface and Volume Properties
  Accessible surface: 441.846  Positive charged surface: 283.316  Negative charged surface: 158.53  Volume: 218.5
  Hydrophobic surface: 399.041  Hydrophilic surface: 42.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.