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NCID-ZINC05395487

 MMsINC code: MMs02458736
Type: Neutral
Formula: C13H24NO2+
SMILES:   O(C(=O)C)C1CC2C([N+](C1)(C)C)CCCC2
InChI:   InChI=1/C13H24NO2/c1-10(15)16-12-8-11-6-4-5-7-13(11)14(2,3)9-12/h11-13H,4-9H2,1-3H3/q+1/t11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=90.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.34 g/mol  logS: -1.46989  SlogP: 1.957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21223  Sterimol/B1: 3.09865  Sterimol/B2: 3.51411  Sterimol/B3: 4.07676
  Sterimol/B4: 5.9237  Sterimol/L: 12.2314 
 
 Surface and Volume Properties
  Accessible surface: 429.121  Positive charged surface: 344.21  Negative charged surface: 84.9104  Volume: 240.125
  Hydrophobic surface: 362.567  Hydrophilic surface: 66.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.