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BACHEM-ZINC02169919

 MMsINC code: MMs00482771
Type: Ionized
Formula: C6H9N2O5-
SMILES:   O=C(NC(CC(=O)[O-])C(=O)[O-])C[NH3+]
InChI:   InChI=1/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p-1/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.96633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.147 g/mol  logS: 0.17542  SlogP: -5.397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162434  Sterimol/B1: 2.57309  Sterimol/B2: 3.70632  Sterimol/B3: 4.11362
  Sterimol/B4: 4.75477  Sterimol/L: 10.2453 
 
 Surface and Volume Properties
  Accessible surface: 345.963  Positive charged surface: 196.034  Negative charged surface: 149.929  Volume: 152.375
  Hydrophobic surface: 81.2664  Hydrophilic surface: 264.6966
 
 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:


MMs00482770
BACHEM-ZINC02169919