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PUBCHEM-ZINC05116189

 MMsINC code: MMs03203958
Type: Ionized
Formula: C8H9N2O4-
SMILES:   O=C1N(CCC(=O)[O-])C(=O)NC=C1C
InChI:   InChI=1/C8H10N2O4/c1-5-4-9-8(14)10(7(5)13)3-2-6(11)12/h4H,2-3H2,1H3,(H,9,14)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=-21.3748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.17 g/mol  logS: -0.46222  SlogP: -1.418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811852  Sterimol/B1: 2.22591  Sterimol/B2: 2.93875  Sterimol/B3: 3.04508
  Sterimol/B4: 5.76339  Sterimol/L: 11.9586 
 
 Surface and Volume Properties
  Accessible surface: 371.985  Positive charged surface: 199.289  Negative charged surface: 172.696  Volume: 169.75
  Hydrophobic surface: 174.346  Hydrophilic surface: 197.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03203957
PUBCHEM-ZINC05116189