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MDPI-ZINC03847162

 MMsINC code: MMs02180602
Type: Neutral
Formula: C12H12O6
SMILES:   OC(=O)c1c(C)c(C(O)=O)c(C)c(C(O)=O)c1C
InChI:   InChI=1/C12H12O6/c1-4-7(10(13)14)5(2)9(12(17)18)6(3)8(4)11(15)16/h1-3H3,(H,13,14)(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=61.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.222 g/mol  logS: -2.71484  SlogP: 1.70646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998732  Sterimol/B1: 2.72972  Sterimol/B2: 2.94994  Sterimol/B3: 3.06179
  Sterimol/B4: 7.69823  Sterimol/L: 10.7533 
 
 Surface and Volume Properties
  Accessible surface: 434.284  Positive charged surface: 225.784  Negative charged surface: 208.5  Volume: 215.875
  Hydrophobic surface: 197.322  Hydrophilic surface: 236.962
 
 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


MMs02180603
MDPI-ZINC03847162