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ALFAAESAR-ZINC02168465

 MMsINC code: MMs00022711
Type: Ionized
Formula: C6H8F3O3-
SMILES:   FC(F)(F)C([O-])CC(OCC)=O
InChI:   InChI=1/C6H8F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4H,2-3H2,1H3/q-1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.121 g/mol  logS: -1.15981  SlogP: 1.7209  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.07609  Sterimol/B1: 2.4393  Sterimol/B2: 2.99464  Sterimol/B3: 3.67391
  Sterimol/B4: 4.27871  Sterimol/L: 12.0557 
 
 Surface and Volume Properties
  Accessible surface: 354.389  Positive charged surface: 161.263  Negative charged surface: 193.126  Volume: 142.25
  Hydrophobic surface: 157.135  Hydrophilic surface: 197.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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:


MMs00022710
ALFAAESAR-ZINC02168465