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PUBCHEM-ZINC05820402

 MMsINC code: MMs03399400
Type: Neutral
Formula: C9H18O5S
SMILES:   S(O)(=O)(=O)C(CCCCCC)C(OC)=O
InChI:   InChI=1/C9H18O5S/c1-3-4-5-6-7-8(9(10)14-2)15(11,12)13/h8H,3-7H2,1-2H3,(H,11,12,13)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.557242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.304 g/mol  logS: -2.60912  SlogP: 0.8205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549191  Sterimol/B1: 2.83901  Sterimol/B2: 3.20061  Sterimol/B3: 3.54953
  Sterimol/B4: 4.55062  Sterimol/L: 15.5807 
 
 Surface and Volume Properties
  Accessible surface: 467.059  Positive charged surface: 330.791  Negative charged surface: 136.267  Volume: 215.875
  Hydrophobic surface: 307.798  Hydrophilic surface: 159.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03399401
PUBCHEM-ZINC05820402