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PUBCHEM-ZINC04096691

 MMsINC code: MMs03090029
Type: Neutral
Formula: C7H6O6
SMILES:   O1C(=CC(=CC1O)C(O)=O)C(O)=O
InChI:   InChI=1/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=13.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.119 g/mol  logS: -0.51689  SlogP: -0.6855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521576  Sterimol/B1: 2.29558  Sterimol/B2: 2.87323  Sterimol/B3: 3.13136
  Sterimol/B4: 5.5274  Sterimol/L: 10.8913 
 
 Surface and Volume Properties
  Accessible surface: 347.22  Positive charged surface: 197.577  Negative charged surface: 149.643  Volume: 146.875
  Hydrophobic surface: 71.8111  Hydrophilic surface: 275.4089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03090030
PUBCHEM-ZINC04096691