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NCID-ZINC05065171

 MMsINC code: MMs02436617
Type: Neutral
Formula: C13H20F4O2S
SMILES:   S1C(F)(F)C(F)(F)CC1CCCCCCCCC(O)=O
InChI:   InChI=1/C13H20F4O2S/c14-12(15)9-10(20-13(12,16)17)7-5-3-1-2-4-6-8-11(18)19/h10H,1-9H2,(H,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=37.9496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.359 g/mol  logS: -4.93962  SlogP: 5.7652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266662  Sterimol/B1: 2.23069  Sterimol/B2: 2.7036  Sterimol/B3: 3.45948
  Sterimol/B4: 4.7667  Sterimol/L: 19.4492 
 
 Surface and Volume Properties
  Accessible surface: 557.142  Positive charged surface: 316.955  Negative charged surface: 240.187  Volume: 269.75
  Hydrophobic surface: 299.676  Hydrophilic surface: 257.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02436618
NCID-ZINC05065171