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PUBCHEM-ZINC02047154

 MMsINC code: MMs02865286
Type: Ionized
Formula: C5H2O6-2
SMILES:   O=C(\C=C(\O)/C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1,6H,(H,8,9)(H,10,11)/p-2/b2-1+

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Potential Energy
Epot(MMFF94)=66.3185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.065 g/mol  logS: -0.61437  SlogP: -3.5028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0281091  Sterimol/B1: 2.44275  Sterimol/B2: 2.58187  Sterimol/B3: 2.60248
  Sterimol/B4: 4.42114  Sterimol/L: 10.3719 
 
 Surface and Volume Properties
  Accessible surface: 296.891  Positive charged surface: 89.5406  Negative charged surface: 207.351  Volume: 115.25
  Hydrophobic surface: 40.0933  Hydrophilic surface: 256.7977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02865281
PUBCHEM-ZINC02047154