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PUBCHEM-ZINC05134905

 MMsINC code: MMs03209885
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)=35.7348 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: 0.13208  Sterimol/B1: 2.35213  Sterimol/B2: 2.96867  Sterimol/B3: 3.16485
  Sterimol/B4: 4.93616  Sterimol/L: 9.69801 
 
 Surface and Volume Properties
  Accessible surface: 314.391  Positive charged surface: 169.742  Negative charged surface: 144.649  Volume: 126.625
  Hydrophobic surface: 71.0623  Hydrophilic surface: 243.3287
 
 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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Parent related molecule:


MMs03209884
PUBCHEM-ZINC05134905