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ALFAAESAR-ZINC04501392

 MMsINC code: MMs00024821
Type: Neutral
Formula: C6H6O6
SMILES:   OC(=O)C\C(=C\C(O)=O)\C(O)=O
InChI:   InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

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Potential Energy
Epot(MMFF94)=0.956393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.108 g/mol  logS: 0.02461  SlogP: -0.4433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121629  Sterimol/B1: 2.12663  Sterimol/B2: 4.00743  Sterimol/B3: 4.23811
  Sterimol/B4: 5.01618  Sterimol/L: 10.2151 
 
 Surface and Volume Properties
  Accessible surface: 326.492  Positive charged surface: 182.528  Negative charged surface: 143.964  Volume: 135
  Hydrophobic surface: 64.6196  Hydrophilic surface: 261.8724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs00024822
ALFAAESAR-ZINC04501392