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APOLLO-ZINC04293721

 MMsINC code: MMs00058817
Type: Ionized
Formula: C9H11N2O6-
SMILES:   o1nc(OCC(=O)[O-])c(CC([NH3+])C(=O)[O-])c1C
InChI:   InChI=1/C9H12N2O6/c1-4-5(2-6(10)9(14)15)8(11-17-4)16-3-7(12)13/h6H,2-3,10H2,1H3,(H,12,13)(H,14,15)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-9.35206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.195 g/mol  logS: -0.92084  SlogP: -3.98541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147527  Sterimol/B1: 2.44721  Sterimol/B2: 3.08025  Sterimol/B3: 3.7673
  Sterimol/B4: 7.90482  Sterimol/L: 10.6762 
 
 Surface and Volume Properties
  Accessible surface: 403.158  Positive charged surface: 215.862  Negative charged surface: 187.296  Volume: 198.5
  Hydrophobic surface: 187.854  Hydrophilic surface: 215.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00058816
APOLLO-ZINC04293721