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PUBCHEM-ZINC06761070

 MMsINC code: MMs03854363
Type: Ionized
Formula: C7H9N2O5-
SMILES:   O1N=C(CC1CC([NH3+])C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H10N2O5/c8-4(6(10)11)1-3-2-5(7(12)13)9-14-3/h3-4H,1-2,8H2,(H,10,11)(H,12,13)/p-1/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.158 g/mol  logS: -0.56152  SlogP: -4.3683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816274  Sterimol/B1: 2.52555  Sterimol/B2: 3.03865  Sterimol/B3: 3.29147
  Sterimol/B4: 4.13762  Sterimol/L: 12.709 
 
 Surface and Volume Properties
  Accessible surface: 371.408  Positive charged surface: 194.399  Negative charged surface: 177.009  Volume: 162.5
  Hydrophobic surface: 95.1288  Hydrophilic surface: 276.2792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03854362
PUBCHEM-ZINC06761070