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NCID-ZINC01715408

 MMsINC code: MMs02341274
Type: Neutral
Formula: C15H26NO3+
SMILES:   O=C1C2[N+](CCC1(CCC2)C(OCC)=O)(CC)CC
InChI:   InChI=1/C15H26NO3/c1-4-16(5-2)11-10-15(14(18)19-6-3)9-7-8-12(16)13(15)17/h12H,4-11H2,1-3H3/q+1/t12-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=96.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -1.815  SlogP: 1.9178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165063  Sterimol/B1: 2.5459  Sterimol/B2: 3.03061  Sterimol/B3: 4.78102
  Sterimol/B4: 7.21538  Sterimol/L: 14.7544 
 
 Surface and Volume Properties
  Accessible surface: 484.771  Positive charged surface: 356.755  Negative charged surface: 128.016  Volume: 273.25
  Hydrophobic surface: 363.911  Hydrophilic surface: 120.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.