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IBS-ZINC02090496

 MMsINC code: MMs01782098
Type: Ionized
Formula: C7H8N2O7-2
SMILES:   OCC(NC(=O)C(=O)NCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H10N2O7/c10-2-3(7(15)16)9-6(14)5(13)8-1-4(11)12/h3,10H,1-2H2,(H,8,13)(H,9,14)(H,11,12)(H,15,16)/p-2/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=52.9985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.148 g/mol  logS: -0.24572  SlogP: -5.9205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607067  Sterimol/B1: 2.38095  Sterimol/B2: 3.11412  Sterimol/B3: 3.48731
  Sterimol/B4: 5.07358  Sterimol/L: 14.3555 
 
 Surface and Volume Properties
  Accessible surface: 404.732  Positive charged surface: 196.672  Negative charged surface: 208.06  Volume: 180.625
  Hydrophobic surface: 103.825  Hydrophilic surface: 300.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 0
  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: 0
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Parent related molecule:


MMs01782097
IBS-ZINC02090496