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PUBCHEM-ZINC03871012

 MMsINC code: MMs03080129
Type: Ionized
Formula: C6H3O7-3
SMILES:   OC(\C(=C/C(=O)[O-])\C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1+/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=71.5248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.083 g/mol  logS: -0.67228  SlogP: -5.4766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230621  Sterimol/B1: 3.16331  Sterimol/B2: 3.29622  Sterimol/B3: 3.78176
  Sterimol/B4: 4.79636  Sterimol/L: 9.6889 
 
 Surface and Volume Properties
  Accessible surface: 319.597  Positive charged surface: 87.5814  Negative charged surface: 232.015  Volume: 133.25
  Hydrophobic surface: 22.4972  Hydrophilic surface: 297.0998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 6  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03080128
PUBCHEM-ZINC03871012