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PUBCHEM-ZINC04786581

 MMsINC code: MMs03171195
Type: Neutral
Formula: C6H4O6
SMILES:   OC1C(O)C(=O)C(=O)C(=O)C1=O
InChI:   InChI=1/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-2,7-8H/t1-,2+

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Potential Energy
Epot(MMFF94)=49.5337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.092 g/mol  logS: -0.6597  SlogP: -3.0018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255525  Sterimol/B1: 2.37037  Sterimol/B2: 2.90151  Sterimol/B3: 3.18296
  Sterimol/B4: 5.67746  Sterimol/L: 9.05704 
 
 Surface and Volume Properties
  Accessible surface: 302.909  Positive charged surface: 130.117  Negative charged surface: 172.792  Volume: 124.875
  Hydrophobic surface: 36.8963  Hydrophilic surface: 266.0127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.