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PUBCHEM-ZINC05828147

 MMsINC code: MMs03403704
Type: Neutral
Formula: C7H6O6
SMILES:   O1C(C(=O)\C=C/C(O)=O)C1C(O)=O
InChI:   InChI=1/C7H6O6/c8-3(1-2-4(9)10)5-6(13-5)7(11)12/h1-2,5-6H,(H,9,10)(H,11,12)/b2-1+/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=7.97375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.119 g/mol  logS: -0.71087  SlogP: -0.9517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116825  Sterimol/B1: 2.86546  Sterimol/B2: 2.86885  Sterimol/B3: 3.49035
  Sterimol/B4: 4.49656  Sterimol/L: 11.0406 
 
 Surface and Volume Properties
  Accessible surface: 350.254  Positive charged surface: 182.247  Negative charged surface: 168.007  Volume: 148.375
  Hydrophobic surface: 109.311  Hydrophilic surface: 240.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03403705
PUBCHEM-ZINC05828147