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ACROSORGANICS-ZINC01694892

 MMsINC code: MMs00011263
Type: Ionized
Formula: C13H30NO4+
SMILES:   O(C(OCC)C[NH+](CC(OCC)OCC)C)CC
InChI:   InChI=1/C13H29NO4/c1-6-15-12(16-7-2)10-14(5)11-13(17-8-3)18-9-4/h12-13H,6-11H2,1-5H3/p+1

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Potential Energy
Epot(MMFF94)=38.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.386 g/mol  logS: -1.1049  SlogP: 0.2993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186206  Sterimol/B1: 2.37495  Sterimol/B2: 3.52087  Sterimol/B3: 4.56352
  Sterimol/B4: 7.64852  Sterimol/L: 14.2012 
 
 Surface and Volume Properties
  Accessible surface: 547.539  Positive charged surface: 463.066  Negative charged surface: 84.4729  Volume: 294.375
  Hydrophobic surface: 432.526  Hydrophilic surface: 115.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00011262
ACROSORGANICS-ZINC01694892