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BACHEM-ZINC02560967

 MMsINC code: MMs00484066
Type: Ionized
Formula: C7H11N2O5-
SMILES:   O=C(NCCC(=O)[O-])C([NH3+])CC(=O)[O-]
InChI:   InChI=1/C7H12N2O5/c8-4(3-6(12)13)7(14)9-2-1-5(10)11/h4H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-43.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.174 g/mol  logS: 0.2935  SlogP: -5.0069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936611  Sterimol/B1: 2.96487  Sterimol/B2: 3.61688  Sterimol/B3: 3.78519
  Sterimol/B4: 3.97701  Sterimol/L: 12.6417 
 
 Surface and Volume Properties
  Accessible surface: 391.538  Positive charged surface: 229.092  Negative charged surface: 162.446  Volume: 169.75
  Hydrophobic surface: 113.527  Hydrophilic surface: 278.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00484065
BACHEM-ZINC02560967