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PUBCHEM-ZINC05480414

 MMsINC code: MMs03281378
Type: Ionized
Formula: C8H14F3NO2
SMILES:   FC(F)(F)C([O-])C[NH+]1CCC(O)CC1
InChI:   InChI=1/C8H13F3NO2/c9-8(10,11)7(14)5-12-3-1-6(13)2-4-12/h6-7,13H,1-5H2/q-1/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=12.9929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.199 g/mol  logS: -0.76585  SlogP: -0.1927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138774  Sterimol/B1: 2.4619  Sterimol/B2: 3.49432  Sterimol/B3: 3.50517
  Sterimol/B4: 4.88158  Sterimol/L: 11.9105 
 
 Surface and Volume Properties
  Accessible surface: 378.532  Positive charged surface: 219.951  Negative charged surface: 158.581  Volume: 177.125
  Hydrophobic surface: 191.622  Hydrophilic surface: 186.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  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:


MMs03281377
PUBCHEM-ZINC05480414