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NCID-ZINC01562419

 MMsINC code: MMs02224391
Type: Neutral
Formula: C13H26O6S
SMILES:   S(OCCOCCOC1CC(CC(C1)C)(C)C)(O)(=O)=O
InChI:   InChI=1/C13H26O6S/c1-11-8-12(10-13(2,3)9-11)18-6-4-17-5-7-19-20(14,15)16/h11-12H,4-10H2,1-3H3,(H,14,15,16)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=39.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.411 g/mol  logS: -3.16773  SlogP: 1.4881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673569  Sterimol/B1: 2.65721  Sterimol/B2: 3.1779  Sterimol/B3: 3.86689
  Sterimol/B4: 6.81483  Sterimol/L: 16.1885 
 
 Surface and Volume Properties
  Accessible surface: 578.682  Positive charged surface: 402.671  Negative charged surface: 176.011  Volume: 287.5
  Hydrophobic surface: 377.199  Hydrophilic surface: 201.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02224392
NCID-ZINC01562419