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AURORAFEINCHEMIE-ZINC04072361

 MMsINC code: MMs00465908
Type: Neutral
Formula: C12H22O6
SMILES:   O(C(C)(C)C)C(C(OC(C)(C)C)C(O)=O)C(O)=O
InChI:   InChI=1/C12H22O6/c1-11(2,3)17-7(9(13)14)8(10(15)16)18-12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=80.9216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.302 g/mol  logS: -1.83076  SlogP: 1.523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177897  Sterimol/B1: 2.51131  Sterimol/B2: 3.75665  Sterimol/B3: 4.73489
  Sterimol/B4: 5.72949  Sterimol/L: 12.2406 
 
 Surface and Volume Properties
  Accessible surface: 468.878  Positive charged surface: 296.044  Negative charged surface: 172.834  Volume: 253
  Hydrophobic surface: 236.438  Hydrophilic surface: 232.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00465909
AURORAFEINCHEMIE-ZINC04072361