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CHEMBRIDGE-ZINC02873041

 MMsINC code: MMs00730829
Type: Neutral
Formula: C13H19NO2
SMILES:   O=C1N(CCC)C(=O)C2C1CC(C)=C(C2)C
InChI:   InChI=1/C13H19NO2/c1-4-5-14-12(15)10-6-8(2)9(3)7-11(10)13(14)16/h10-11H,4-7H2,1-3H3/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=16.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.31451  SlogP: 2.1278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562359  Sterimol/B1: 2.43897  Sterimol/B2: 3.6287  Sterimol/B3: 3.82942
  Sterimol/B4: 4.18462  Sterimol/L: 13.6694 
 
 Surface and Volume Properties
  Accessible surface: 445.428  Positive charged surface: 308.426  Negative charged surface: 137.001  Volume: 229.375
  Hydrophobic surface: 347.763  Hydrophilic surface: 97.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.