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IBS-ZINC00077609

 MMsINC code: MMs01729491
Type: Neutral
Formula: C6H6O6
SMILES:   OC(=O)C1C(C(O)=O)C1C(O)=O
InChI:   InChI=1/C6H6O6/c7-4(8)1-2(5(9)10)3(1)6(11)12/h1-3H,(H,7,8)(H,9,10)(H,11,12)/t1-,2-,3-

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Potential Energy
Epot(MMFF94)=-12.6829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.108 g/mol  logS: 1.00366  SlogP: -0.8976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155769  Sterimol/B1: 2.50604  Sterimol/B2: 2.61497  Sterimol/B3: 3.64814
  Sterimol/B4: 4.52969  Sterimol/L: 10.0571 
 
 Surface and Volume Properties
  Accessible surface: 333.654  Positive charged surface: 178.296  Negative charged surface: 155.359  Volume: 134.625
  Hydrophobic surface: 57.6208  Hydrophilic surface: 276.0332
 
 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


MMs01729492
IBS-ZINC00077609