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NCID-ZINC01704464

 MMsINC code: MMs02333264
Type: Ionized
Formula: C12H23N2O4+
SMILES:   O(C(=O)C)CCN1CC[NH+](CC1)CCOC(=O)C
InChI:   InChI=1/C12H22N2O4/c1-11(15)17-9-7-13-3-5-14(6-4-13)8-10-18-12(2)16/h3-10H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=52.1806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.326 g/mol  logS: -0.34183  SlogP: -1.6869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138951  Sterimol/B1: 2.91602  Sterimol/B2: 3.14032  Sterimol/B3: 5.12023
  Sterimol/B4: 5.373  Sterimol/L: 15.1199 
 
 Surface and Volume Properties
  Accessible surface: 529.928  Positive charged surface: 409.493  Negative charged surface: 120.435  Volume: 262.625
  Hydrophobic surface: 420.395  Hydrophilic surface: 109.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02333263
NCID-ZINC01704464