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ACROSORGANICS-ZINC04291201

 MMsINC code: MMs00018212
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)=9.11473 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: 0.151751  Sterimol/B1: 3.15885  Sterimol/B2: 3.67454  Sterimol/B3: 4.00997
  Sterimol/B4: 4.13291  Sterimol/L: 10.8023 
 
 Surface and Volume Properties
  Accessible surface: 382.652  Positive charged surface: 202.253  Negative charged surface: 180.399  Volume: 177.5
  Hydrophobic surface: 174.664  Hydrophilic surface: 207.988
 
 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


MMs00018213
ACROSORGANICS-ZINC04291201