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IBS-ZINC04028702

 MMsINC code: MMs01875601
Type: Neutral
Formula: C6H6O7
SMILES:   O1C(CC(O)=O)(C(O)=O)C1C(O)=O
InChI:   InChI=1/C6H6O7/c7-2(8)1-6(5(11)12)3(13-6)4(9)10/h3H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=0.910365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.107 g/mol  logS: 0.24854  SlogP: -1.2321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.287618  Sterimol/B1: 2.99202  Sterimol/B2: 3.65132  Sterimol/B3: 3.87333
  Sterimol/B4: 4.06574  Sterimol/L: 9.9422 
 
 Surface and Volume Properties
  Accessible surface: 335.863  Positive charged surface: 185.837  Negative charged surface: 150.026  Volume: 142.5
  Hydrophobic surface: 65.2744  Hydrophilic surface: 270.5886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs01875602
IBS-ZINC04028702