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PUBCHEM-ZINC04530932

 MMsINC code: MMs03129742
Type: Ionized
Formula: C13H25O5S-
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)/p-1

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Potential Energy
Epot(MMFF94)=-2.13388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.404 g/mol  logS: -3.79111  SlogP: 1.6135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161254  Sterimol/B1: 2.51992  Sterimol/B2: 3.07268  Sterimol/B3: 3.08012
  Sterimol/B4: 3.97545  Sterimol/L: 22.9044 
 
 Surface and Volume Properties
  Accessible surface: 608.527  Positive charged surface: 408.996  Negative charged surface: 199.531  Volume: 284.375
  Hydrophobic surface: 435.461  Hydrophilic surface: 173.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03129741
PUBCHEM-ZINC04530932