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PUBCHEM-ZINC01529331

 MMsINC code: MMs02812865
Type: Neutral
Formula: C6H6O8
SMILES:   OC(C(C(=O)C(O)=O)C(O)=O)C(O)=O
InChI:   InChI=1/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/t1-,2-/m1/s1

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Potential Energy
Epot(MMFF94)=11.7533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.106 g/mol  logS: 0.53665  SlogP: -2.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22327  Sterimol/B1: 3.15453  Sterimol/B2: 3.34868  Sterimol/B3: 3.78114
  Sterimol/B4: 4.59265  Sterimol/L: 10.8992 
 
 Surface and Volume Properties
  Accessible surface: 346.385  Positive charged surface: 184.276  Negative charged surface: 162.11  Volume: 147.25
  Hydrophobic surface: 26.8111  Hydrophilic surface: 319.5739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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


MMs02812866
PUBCHEM-ZINC01529331