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ACROSORGANICS-ZINC01687649

 MMsINC code: MMs00010967
Type: Ionized
Formula: C6H11N2O4-
SMILES:   O=C([O-])CNCC[NH2+]CC(=O)[O-]
InChI:   InChI=1/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=40.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.164 g/mol  logS: 0.38739  SlogP: -5.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452164  Sterimol/B1: 2.57837  Sterimol/B2: 2.98953  Sterimol/B3: 3.05503
  Sterimol/B4: 3.79785  Sterimol/L: 14.4244 
 
 Surface and Volume Properties
  Accessible surface: 375.016  Positive charged surface: 231.433  Negative charged surface: 143.583  Volume: 155.125
  Hydrophobic surface: 143.786  Hydrophilic surface: 231.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs00010966
ACROSORGANICS-ZINC01687649