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NCID-ZINC01562419

 MMsINC code: MMs02224392
Type: Ionized
Formula: C13H25O6S-
SMILES:   S(OCCOCCOC1CC(CC(C1)C)(C)C)(=O)(=O)[O-]
InChI:   InChI=1/C13H26O6S/c1-11-8-12(10-13(2,3)9-11)18-6-4-17-5-7-19-20(14,15)16/h11-12H,4-10H2,1-3H3,(H,14,15,16)/p-1/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=37.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.403 g/mol  logS: -3.23925  SlogP: 1.7112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091379  Sterimol/B1: 2.36138  Sterimol/B2: 3.78792  Sterimol/B3: 4.59085
  Sterimol/B4: 6.6992  Sterimol/L: 16.3792 
 
 Surface and Volume Properties
  Accessible surface: 576.738  Positive charged surface: 387.553  Negative charged surface: 189.185  Volume: 287.5
  Hydrophobic surface: 384.961  Hydrophilic surface: 191.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 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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MMs02224391
NCID-ZINC01562419