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CHEMBLOCK-ZINC01443183

 MMsINC code: MMs00527419
Type: Ionized
Formula: C8H9N2O4-
SMILES:   O=C1NC(=O)N(C=C1C)CCC(=O)[O-]
InChI:   InChI=1/C8H10N2O4/c1-5-4-10(3-2-6(11)12)8(14)9-7(5)13/h4H,2-3H2,1H3,(H,11,12)(H,9,13,14)/p-1

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Potential Energy
Epot(MMFF94)=-25.4085 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: 0.0794951  Sterimol/B1: 2.463  Sterimol/B2: 2.96975  Sterimol/B3: 3.01921
  Sterimol/B4: 5.99839  Sterimol/L: 11.7631 
 
 Surface and Volume Properties
  Accessible surface: 376.562  Positive charged surface: 201.99  Negative charged surface: 174.572  Volume: 168.75
  Hydrophobic surface: 163.229  Hydrophilic surface: 213.333
 
 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:


MMs00527418
CHEMBLOCK-ZINC01443183