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PUBCHEM-ZINC05178367

 MMsINC code: MMs03220798
Type: Neutral
Formula: C7H6O6
SMILES:   OC(=O)/C(=C\C(O)=O)/C=C\C(O)=O
InChI:   InChI=1/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1+,4-3+

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Potential Energy
Epot(MMFF94)=34.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.119 g/mol  logS: -0.59929  SlogP: -0.2772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00248465  Sterimol/B1: 2.097  Sterimol/B2: 2.23506  Sterimol/B3: 3.71831
  Sterimol/B4: 5.14233  Sterimol/L: 11.3772 
 
 Surface and Volume Properties
  Accessible surface: 352.148  Positive charged surface: 182.912  Negative charged surface: 169.237  Volume: 149.25
  Hydrophobic surface: 68.6552  Hydrophilic surface: 283.4928
 
 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


MMs03220799
PUBCHEM-ZINC05178367