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ALFAAESAR-ZINC04290144

 MMsINC code: MMs00024705
Type: Neutral
Formula: C7H3F3O
SMILES:   Fc1cc(F)cc(F)c1C=O
InChI:   InChI=1/C7H3F3O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.094 g/mol  logS: -2.27593  SlogP: 1.9164  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.90588e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09873  Sterimol/B3: 2.63731
  Sterimol/B4: 5.12663  Sterimol/L: 9.46088 
 
 Surface and Volume Properties
  Accessible surface: 288.8  Positive charged surface: 127.574  Negative charged surface: 161.225  Volume: 120.25
  Hydrophobic surface: 230.277  Hydrophilic surface: 58.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.