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CHEMDIV-ZINC04077396

 MMsINC code: MMs00925076
Type: Ionized
Formula: C8H9N2O4-
SMILES:   O=C1NC(=O)NC12CC(CC2)C(=O)[O-]
InChI:   InChI=1/C8H10N2O4/c11-5(12)4-1-2-8(3-4)6(13)9-7(14)10-8/h4H,1-3H2,(H,11,12)(H2,9,10,13,14)/p-1/t4-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=-7.50963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.17 g/mol  logS: -0.9074  SlogP: -1.8854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267747  Sterimol/B1: 2.6627  Sterimol/B2: 2.88182  Sterimol/B3: 4.20709
  Sterimol/B4: 4.73078  Sterimol/L: 10.1735 
 
 Surface and Volume Properties
  Accessible surface: 344.406  Positive charged surface: 189.311  Negative charged surface: 155.096  Volume: 161.5
  Hydrophobic surface: 135.232  Hydrophilic surface: 209.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs00925075
CHEMDIV-ZINC04077396