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PUBCHEM-ZINC05112622

 MMsINC code: MMs03201053
Type: Neutral
Formula: C7H6O6
SMILES:   OC(=O)C(=O)\C=C(/CC=O)\C(O)=O
InChI:   InChI=1/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h2-3H,1H2,(H,10,11)(H,12,13)/b4-3-

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Potential Energy
Epot(MMFF94)=33.3121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.119 g/mol  logS: -0.34345  SlogP: -0.7599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.09372  Sterimol/B1: 2.51482  Sterimol/B2: 2.70732  Sterimol/B3: 3.6311
  Sterimol/B4: 5.19521  Sterimol/L: 11.8752 
 
 Surface and Volume Properties
  Accessible surface: 358.235  Positive charged surface: 190.868  Negative charged surface: 167.367  Volume: 148.875
  Hydrophobic surface: 83.6771  Hydrophilic surface: 274.5579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03201054
PUBCHEM-ZINC05112622