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ACROSORGANICS-ZINC04291199

 MMsINC code: MMs00018208
Type: Neutral
Formula: C8H11F3O2S
SMILES:   S1CCCC1CC(C(O)=O)C(F)(F)F
InChI:   InChI=1/C8H11F3O2S/c9-8(10,11)6(7(12)13)4-5-2-1-3-14-5/h5-6H,1-4H2,(H,12,13)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=13.3776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.234 g/mol  logS: -2.17188  SlogP: 2.9551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141657  Sterimol/B1: 3.27687  Sterimol/B2: 3.33444  Sterimol/B3: 3.80918
  Sterimol/B4: 4.01882  Sterimol/L: 11.567 
 
 Surface and Volume Properties
  Accessible surface: 381.344  Positive charged surface: 207.761  Negative charged surface: 173.583  Volume: 178.25
  Hydrophobic surface: 176.142  Hydrophilic surface: 205.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00018209
ACROSORGANICS-ZINC04291199