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PUBCHEM-ZINC05820522

 MMsINC code: MMs03399509
Type: Ionized
Formula: C9H17O5S-
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)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.15269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.296 g/mol  logS: -2.68064  SlogP: 1.0436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525948  Sterimol/B1: 2.57076  Sterimol/B2: 3.57966  Sterimol/B3: 3.67871
  Sterimol/B4: 4.86335  Sterimol/L: 15.2044 
 
 Surface and Volume Properties
  Accessible surface: 457.888  Positive charged surface: 298.059  Negative charged surface: 159.829  Volume: 216.25
  Hydrophobic surface: 305.16  Hydrophilic surface: 152.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03399508
PUBCHEM-ZINC05820522