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PUBCHEM-ZINC02004458

 MMsINC code: MMs02845218
Type: Neutral
Formula: C6H6O4
SMILES:   O1C=C(O)C(=O)C(O)=C1C
InChI:   InChI=1/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3

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Potential Energy
Epot(MMFF94)=39.4328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.11 g/mol  logS: -0.61126  SlogP: 0.7746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0236686  Sterimol/B1: 2.09855  Sterimol/B2: 2.51213  Sterimol/B3: 2.78895
  Sterimol/B4: 4.80647  Sterimol/L: 9.38221 
 
 Surface and Volume Properties
  Accessible surface: 296.47  Positive charged surface: 163.727  Negative charged surface: 132.743  Volume: 120.625
  Hydrophobic surface: 166.879  Hydrophilic surface: 129.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.