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CHEMBRIDGE-ZINC04638217

 MMsINC code: MMs00773875
Type: Neutral
Formula: C12H19NO2
SMILES:   OC=1CC(CC(=O)C=1C(=N)CCC)(C)C
InChI:   InChI=1/C12H19NO2/c1-4-5-8(13)11-9(14)6-12(2,3)7-10(11)15/h13-14H,4-7H2,1-3H3/b13-8-

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Potential Energy
Epot(MMFF94)=50.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -2.51273  SlogP: 3.00747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122616  Sterimol/B1: 2.76709  Sterimol/B2: 3.94925  Sterimol/B3: 4.1721
  Sterimol/B4: 4.49135  Sterimol/L: 13.6799 
 
 Surface and Volume Properties
  Accessible surface: 438.029  Positive charged surface: 288.932  Negative charged surface: 149.097  Volume: 219.625
  Hydrophobic surface: 279.707  Hydrophilic surface: 158.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.