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ALFAAESAR-ZINC02575061

 MMsINC code: MMs00024058
Type: Neutral
Formula: C9H4F6O
SMILES:   FC(F)(F)c1cc(ccc1C=O)C(F)(F)F
InChI:   InChI=1/C9H4F6O/c10-8(11,12)6-2-1-5(4-16)7(3-6)9(13,14)15/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.118 g/mol  logS: -3.50409  SlogP: 4.1597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0522015  Sterimol/B1: 2.63688  Sterimol/B2: 2.63942  Sterimol/B3: 2.90824
  Sterimol/B4: 5.7764  Sterimol/L: 10.0934 
 
 Surface and Volume Properties
  Accessible surface: 357.151  Positive charged surface: 86.3175  Negative charged surface: 270.833  Volume: 164
  Hydrophobic surface: 104.015  Hydrophilic surface: 253.136
 
 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.