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PUBCHEM-ZINC05112619

 MMsINC code: MMs03201051
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)=33.2379 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: 0.0577825  Sterimol/B1: 2.16553  Sterimol/B2: 3.36009  Sterimol/B3: 3.38781
  Sterimol/B4: 5.20198  Sterimol/L: 11.4532 
 
 Surface and Volume Properties
  Accessible surface: 344.594  Positive charged surface: 185.589  Negative charged surface: 159.006  Volume: 147.875
  Hydrophobic surface: 73.8334  Hydrophilic surface: 270.7606
 
 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


MMs03201052
PUBCHEM-ZINC05112619