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PUBCHEM-ZINC05132002

 MMsINC code: MMs03206947
Type: Ionized
Formula: C5H5NO7-2
SMILES:   OC(C([N+](=O)[O-])CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C5H7NO7/c7-3(8)1-2(6(12)13)4(9)5(10)11/h2,4,9H,1H2,(H,7,8)(H,10,11)/p-2/t2-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=19.6044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.095 g/mol  logS: -0.54321  SlogP: -4.1175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194402  Sterimol/B1: 2.75964  Sterimol/B2: 2.99857  Sterimol/B3: 3.75578
  Sterimol/B4: 4.94619  Sterimol/L: 10.463 
 
 Surface and Volume Properties
  Accessible surface: 319.585  Positive charged surface: 104.953  Negative charged surface: 214.632  Volume: 136.25
  Hydrophobic surface: 52.6304  Hydrophilic surface: 266.9546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03206946
PUBCHEM-ZINC05132002