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NCID-ZINC04896283

 MMsINC code: MMs02413392
Type: Neutral
Formula: C15H21NO2
SMILES:   O=C1N(CC(CC)CC)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C15H21NO2/c1-3-9(4-2)8-16-14(17)12-10-5-6-11(7-10)13(12)15(16)18/h5-6,9-13H,3-4,7-8H2,1-2H3/t10-,11+,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=99.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.2991  SlogP: 2.2297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114837  Sterimol/B1: 2.51605  Sterimol/B2: 3.19201  Sterimol/B3: 4.2676
  Sterimol/B4: 6.58693  Sterimol/L: 13.354 
 
 Surface and Volume Properties
  Accessible surface: 473.161  Positive charged surface: 321.625  Negative charged surface: 151.537  Volume: 253.875
  Hydrophobic surface: 330.694  Hydrophilic surface: 142.467
 
 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.