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PUBCHEM-ZINC05820332

 MMsINC code: MMs03399334
Type: Ionized
Formula: C9H19O5S-
SMILES:   S(=O)(=O)([O-])CC(O)COCCCCCC
InChI:   InChI=1/C9H20O5S/c1-2-3-4-5-6-14-7-9(10)8-15(11,12)13/h9-10H,2-8H2,1H3,(H,11,12,13)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=9.94972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.312 g/mol  logS: -1.69735  SlogP: 0.4894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334649  Sterimol/B1: 3.02218  Sterimol/B2: 3.45038  Sterimol/B3: 3.71192
  Sterimol/B4: 4.05979  Sterimol/L: 17.3575 
 
 Surface and Volume Properties
  Accessible surface: 484.129  Positive charged surface: 313.519  Negative charged surface: 170.61  Volume: 217.25
  Hydrophobic surface: 310.826  Hydrophilic surface: 173.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03399333
PUBCHEM-ZINC05820332