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ASINEX-ZINC02584638

 MMsINC code: MMs00275450
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)=-13.2973 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: 0.0977083  Sterimol/B1: 2.61272  Sterimol/B2: 3.14649  Sterimol/B3: 3.2677
  Sterimol/B4: 4.97546  Sterimol/L: 9.89923 
 
 Surface and Volume Properties
  Accessible surface: 319.333  Positive charged surface: 186.527  Negative charged surface: 132.806  Volume: 135
  Hydrophobic surface: 83.5088  Hydrophilic surface: 235.8242
 
 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:


MMs00275449
ASINEX-ZINC02584638