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PUBCHEM-ZINC04530932

 MMsINC code: MMs03129741
Type: Neutral
Formula: C13H26O5S
SMILES:   S(OCCCCCCCCCCCC(O)=O)(=O)(=O)C
InChI:   InChI=1/C13H26O5S/c1-19(16,17)18-12-10-8-6-4-2-3-5-7-9-11-13(14)15/h2-12H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=8.83314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.412 g/mol  logS: -3.53066  SlogP: 2.9482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208464  Sterimol/B1: 2.20729  Sterimol/B2: 2.48514  Sterimol/B3: 4.28826
  Sterimol/B4: 4.32505  Sterimol/L: 22.2334 
 
 Surface and Volume Properties
  Accessible surface: 604.862  Positive charged surface: 419.657  Negative charged surface: 185.205  Volume: 285.125
  Hydrophobic surface: 419.394  Hydrophilic surface: 185.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03129742
PUBCHEM-ZINC04530932