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PUBCHEM-ZINC02567356

 MMsINC code: MMs02902201
Type: Ionized
Formula: C8H12N2O6-2
SMILES:   O=C([O-])CNCC[NH+](CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)/p-2

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Potential Energy
Epot(MMFF94)=73.3235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.192 g/mol  logS: 0.00015  SlogP: -7.2894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895981  Sterimol/B1: 3.17463  Sterimol/B2: 3.36961  Sterimol/B3: 4.80618
  Sterimol/B4: 5.38282  Sterimol/L: 12.7363 
 
 Surface and Volume Properties
  Accessible surface: 432.733  Positive charged surface: 224.519  Negative charged surface: 208.214  Volume: 199.375
  Hydrophobic surface: 137.788  Hydrophilic surface: 294.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 6  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:


MMs02902200
PUBCHEM-ZINC02567356