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NCID-ZINC01728890

 MMsINC code: MMs02352123
Type: Ionized
Formula: C8H11F3NO3-
SMILES:   FC(F)(F)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C8H12F3NO3/c1-4(2)3-5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.174 g/mol  logS: -2.66181  SlogP: 0.2494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236401  Sterimol/B1: 2.22032  Sterimol/B2: 3.29661  Sterimol/B3: 4.93531
  Sterimol/B4: 6.058  Sterimol/L: 10.6711 
 
 Surface and Volume Properties
  Accessible surface: 396.778  Positive charged surface: 169.106  Negative charged surface: 227.672  Volume: 182.25
  Hydrophobic surface: 134.416  Hydrophilic surface: 262.362
 
 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:


MMs02352122
NCID-ZINC01728890