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NCID-ZINC05022013

 MMsINC code: MMs02428750
Type: Neutral
Formula: C13H12F6O2
SMILES:   FC(F)(F)C(O)(CC(O)\C=C/c1ccccc1)C(F)(F)F
InChI:   InChI=1/C13H12F6O2/c14-12(15,16)11(21,13(17,18)19)8-10(20)7-6-9-4-2-1-3-5-9/h1-7,10,20-21H,8H2/b7-6-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=90.1122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.225 g/mol  logS: -3.82693  SlogP: 4.1463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195597  Sterimol/B1: 2.86759  Sterimol/B2: 3.36772  Sterimol/B3: 3.87243
  Sterimol/B4: 6.1653  Sterimol/L: 12.1953 
 
 Surface and Volume Properties
  Accessible surface: 446.1  Positive charged surface: 189.145  Negative charged surface: 256.955  Volume: 237.125
  Hydrophobic surface: 235.512  Hydrophilic surface: 210.588
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.