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PUBCHEM-ZINC06613356

 MMsINC code: MMs03818413
Type: Neutral
Formula: C8H8O6
SMILES:   OC1C=C(C(O)=O)C(=CC1O)C(O)=O
InChI:   InChI=1/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=33.4757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.146 g/mol  logS: -0.3568  SlogP: -1.2562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211097  Sterimol/B1: 3.24282  Sterimol/B2: 3.41612  Sterimol/B3: 3.68034
  Sterimol/B4: 5.33073  Sterimol/L: 9.24751 
 
 Surface and Volume Properties
  Accessible surface: 364.396  Positive charged surface: 229.413  Negative charged surface: 134.984  Volume: 161.625
  Hydrophobic surface: 78.6266  Hydrophilic surface: 285.7694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03818414
PUBCHEM-ZINC06613356