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NCID-ZINC05519197

 MMsINC code: MMs02469942
Type: Neutral
Formula: C12H24N2O2
SMILES:   [O-][N+](CC1CC=CCC1C[N+]([O-])(C)C)(C)C
InChI:   InChI=1/C12H24N2O2/c1-13(2,15)9-11-7-5-6-8-12(11)10-14(3,4)16/h5-6,11-12H,7-10H2,1-4H3/t11-,12+

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Potential Energy
Epot(MMFF94)=98.7356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.336 g/mol  logS: -0.62406  SlogP: 1.7172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189978  Sterimol/B1: 2.34676  Sterimol/B2: 2.57081  Sterimol/B3: 4.65624
  Sterimol/B4: 6.42657  Sterimol/L: 12.141 
 
 Surface and Volume Properties
  Accessible surface: 444.192  Positive charged surface: 368.064  Negative charged surface: 76.1275  Volume: 241.625
  Hydrophobic surface: 378.6  Hydrophilic surface: 65.592
 
 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.