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ASINEX-ZINC04298371

 MMsINC code: MMs00323279
Type: Ionized
Formula: C5H9N2O4-
SMILES:   OC(C(NC(=O)N)C(=O)[O-])C
InChI:   InChI=1/C5H10N2O4/c1-2(8)3(4(9)10)7-5(6)11/h2-3,8H,1H3,(H,9,10)(H3,6,7,11)/p-1/t2-,3-/m1/s1

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Potential Energy
Epot(MMFF94)=-14.5393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.137 g/mol  logS: -0.09128  SlogP: -2.846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124708  Sterimol/B1: 2.18071  Sterimol/B2: 2.66071  Sterimol/B3: 3.24412
  Sterimol/B4: 6.54476  Sterimol/L: 9.68906 
 
 Surface and Volume Properties
  Accessible surface: 320.939  Positive charged surface: 188.329  Negative charged surface: 132.61  Volume: 135.375
  Hydrophobic surface: 77.9963  Hydrophilic surface: 242.9427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00323278
ASINEX-ZINC04298371