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NCID-ZINC05022137

 MMsINC code: MMs02428800
Type: Neutral
Formula: C16H22F6O2
SMILES:   FC(F)(F)C(O)(CC(O)\C=C/C=1C(CCCC=1C)(C)C)C(F)(F)F
InChI:   InChI=1/C16H22F6O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(23)9-14(24,15(17,18)19)16(20,21)22/h6-7,11,23-24H,4-5,8-9H2,1-3H3/b7-6-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=104.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.338 g/mol  logS: -5.5053  SlogP: 5.5157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305734  Sterimol/B1: 2.16461  Sterimol/B2: 3.76683  Sterimol/B3: 4.61752
  Sterimol/B4: 7.06774  Sterimol/L: 12.1396 
 
 Surface and Volume Properties
  Accessible surface: 484.05  Positive charged surface: 262.54  Negative charged surface: 221.51  Volume: 298.25
  Hydrophobic surface: 266.764  Hydrophilic surface: 217.286
 
 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: no related molecules available.