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PUBCHEM-ZINC05134904

 MMsINC code: MMs03209883
Type: Ionized
Formula: C5H7N2O4-
SMILES:   O1NC(=O)CC1C(N)C(=O)[O-]
InChI:   InChI=1/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/p-1/t2-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=35.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.121 g/mol  logS: 0.00392  SlogP: -3.1163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237934  Sterimol/B1: 2.13846  Sterimol/B2: 3.27625  Sterimol/B3: 3.5494
  Sterimol/B4: 4.22004  Sterimol/L: 10.4538 
 
 Surface and Volume Properties
  Accessible surface: 308.912  Positive charged surface: 165.778  Negative charged surface: 143.134  Volume: 125.875
  Hydrophobic surface: 73.0864  Hydrophilic surface: 235.8256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs03209882
PUBCHEM-ZINC05134904