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ASINEX-ZINC00173779

 MMsINC code: MMs00084264
Type: Neutral
Formula: C12H26NO2+
SMILES:   O(CC(O)C[N+](C)(C)C)C1CCCCC1
InChI:   InChI=1/C12H26NO2/c1-13(2,3)9-11(14)10-15-12-7-5-4-6-8-12/h11-12,14H,4-10H2,1-3H3/q+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=70.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.345 g/mol  logS: -0.76929  SlogP: 1.4028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693514  Sterimol/B1: 2.27233  Sterimol/B2: 2.93257  Sterimol/B3: 4.50713
  Sterimol/B4: 4.57952  Sterimol/L: 15.0181 
 
 Surface and Volume Properties
  Accessible surface: 473.027  Positive charged surface: 419.916  Negative charged surface: 53.1112  Volume: 240.375
  Hydrophobic surface: 387.418  Hydrophilic surface: 85.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.