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IBS-ZINC01837039

 MMsINC code: MMs01778572
Type: Neutral
Formula: C13H26NO2+
SMILES:   O(C(=O)C[N+](CC=C(C)C)(CC)CC)CC
InChI:   InChI=1/C13H26NO2/c1-6-14(7-2,10-9-12(4)5)11-13(15)16-8-3/h9H,6-8,10-11H2,1-5H3/q+1

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Potential Energy
Epot(MMFF94)=94.3348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.356 g/mol  logS: -1.90488  SlogP: 2.3723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194812  Sterimol/B1: 2.53225  Sterimol/B2: 3.21848  Sterimol/B3: 6.04121
  Sterimol/B4: 6.70399  Sterimol/L: 13.7708 
 
 Surface and Volume Properties
  Accessible surface: 488.217  Positive charged surface: 363.05  Negative charged surface: 125.167  Volume: 256.125
  Hydrophobic surface: 388.177  Hydrophilic surface: 100.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.