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NCID-ZINC01721212

 MMsINC code: MMs02346065
Type: Neutral
Formula: C12H22O6
SMILES:   O(C(C)(C)C)C(=O)C(O)C(O)C(OC(C)(C)C)=O
InChI:   InChI=1/C12H22O6/c1-11(2,3)17-9(15)7(13)8(14)10(16)18-12(4,5)6/h7-8,13-14H,1-6H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=77.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.302 g/mol  logS: -1.96506  SlogP: 0.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944647  Sterimol/B1: 2.56321  Sterimol/B2: 2.88448  Sterimol/B3: 4.31493
  Sterimol/B4: 4.84742  Sterimol/L: 14.1729 
 
 Surface and Volume Properties
  Accessible surface: 501.648  Positive charged surface: 335.489  Negative charged surface: 166.159  Volume: 252.875
  Hydrophobic surface: 293.581  Hydrophilic surface: 208.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.