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PUBCHEM-ZINC01177461

 MMsINC code: MMs02783761
Type: Neutral
Formula: C17H21NO2
SMILES:   O=C1N(CCC=2CCCCC=2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C17H21NO2/c19-16-14-12-6-7-13(10-12)15(14)17(20)18(16)9-8-11-4-2-1-3-5-11/h4,6-7,12-15H,1-3,5,8-10H2/t12-,13+,14+,15-

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Potential Energy
Epot(MMFF94)=37.5599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -2.50526  SlogP: 2.684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739438  Sterimol/B1: 3.32549  Sterimol/B2: 3.75021  Sterimol/B3: 3.89377
  Sterimol/B4: 4.2024  Sterimol/L: 15.4268 
 
 Surface and Volume Properties
  Accessible surface: 498.849  Positive charged surface: 347.314  Negative charged surface: 151.535  Volume: 273.625
  Hydrophobic surface: 386.821  Hydrophilic surface: 112.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.