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PUBCHEM-ZINC05784195

 MMsINC code: MMs03384666
Type: Ionized
Formula: C8H11F3NO3-
SMILES:   FC(F)(F)C(=O)NC(CCCC)C(=O)[O-]
InChI:   InChI=1/C8H12F3NO3/c1-2-3-4-5(6(13)14)12-7(15)8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=51.3029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.174 g/mol  logS: -2.66181  SlogP: 0.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111235  Sterimol/B1: 2.98619  Sterimol/B2: 3.25339  Sterimol/B3: 3.5023
  Sterimol/B4: 6.57812  Sterimol/L: 11.4545 
 
 Surface and Volume Properties
  Accessible surface: 408.222  Positive charged surface: 184.489  Negative charged surface: 223.732  Volume: 181.125
  Hydrophobic surface: 158.9  Hydrophilic surface: 249.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03384665
PUBCHEM-ZINC05784195