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NCID-ZINC04683453

 MMsINC code: MMs02393049
Type: Ionized
Formula: C15H28NO6+
SMILES:   O(C(=O)CC[NH+](CCC(OCC)=O)CCC(OCC)=O)CC
InChI:   InChI=1/C15H27NO6/c1-4-20-13(17)7-10-16(11-8-14(18)21-5-2)12-9-15(19)22-6-3/h4-12H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=-5.10106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.39 g/mol  logS: -1.31594  SlogP: -0.2691  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0687264  Sterimol/B1: 2.32726  Sterimol/B2: 2.54729  Sterimol/B3: 4.21577
  Sterimol/B4: 14.567  Sterimol/L: 16.586 
 
 Surface and Volume Properties
  Accessible surface: 672.137  Positive charged surface: 503.215  Negative charged surface: 168.922  Volume: 322.25
  Hydrophobic surface: 470.147  Hydrophilic surface: 201.99
 
 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:


MMs02393048
NCID-ZINC04683453