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NCID-ZINC01701816

 MMsINC code: MMs02331268
Type: Neutral
Formula: C12H24NO+
SMILES:   OC1CC2[N+](C(C1)CC2)(CCC)CC
InChI:   InChI=1/C12H24NO/c1-3-7-13(4-2)10-5-6-11(13)9-12(14)8-10/h10-12,14H,3-9H2,1-2H3/q+1/t10-,11+,12-,13+

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Potential Energy
Epot(MMFF94)=88.7986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.33 g/mol  logS: -1.11646  SlogP: 1.9188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325967  Sterimol/B1: 2.75065  Sterimol/B2: 3.63547  Sterimol/B3: 3.76949
  Sterimol/B4: 6.57276  Sterimol/L: 9.88422 
 
 Surface and Volume Properties
  Accessible surface: 394.6  Positive charged surface: 297.082  Negative charged surface: 97.5175  Volume: 217.5
  Hydrophobic surface: 295.642  Hydrophilic surface: 98.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.