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BACHEM-ZINC04899709

 MMsINC code: MMs00485228
Type: Ionized
Formula: C6H7N2O4-
SMILES:   O=C1NCC(=O)NC1CC(=O)[O-]
InChI:   InChI=1/C6H8N2O4/c9-4-2-7-6(12)3(8-4)1-5(10)11/h3H,1-2H2,(H,7,12)(H,8,9)(H,10,11)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=35.8561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.132 g/mol  logS: -0.22273  SlogP: -3.259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239161  Sterimol/B1: 2.51743  Sterimol/B2: 3.71598  Sterimol/B3: 4.00638
  Sterimol/B4: 4.63108  Sterimol/L: 9.82602 
 
 Surface and Volume Properties
  Accessible surface: 321.326  Positive charged surface: 176.854  Negative charged surface: 144.472  Volume: 139.125
  Hydrophobic surface: 74.5785  Hydrophilic surface: 246.7475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs00485227
BACHEM-ZINC04899709