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PUBCHEM-ZINC05178361

 MMsINC code: MMs03220793
Type: Neutral
Formula: C6H6O7
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)/b2-1-/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=10.1583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.107 g/mol  logS: 0.10907  SlogP: -1.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259714  Sterimol/B1: 2.52887  Sterimol/B2: 3.23909  Sterimol/B3: 4.0454
  Sterimol/B4: 4.96523  Sterimol/L: 10.5688 
 
 Surface and Volume Properties
  Accessible surface: 342.398  Positive charged surface: 177.375  Negative charged surface: 165.023  Volume: 142.875
  Hydrophobic surface: 45.6966  Hydrophilic surface: 296.7014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03220794
PUBCHEM-ZINC05178361