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MDPI-ZINC02072642

MMsINC code: MMs02176243

Type: Neutral
Formula: C12H11F6NO
SMILES:   FC(F)(F)C(C(=O)Nc1ccc(cc1C)C)C(F)(F)F
InChI:   InChI=1/C12H11F6NO/c1-6-3-4-8(7(2)5-6)19-10(20)9(11(13,14)15)12(16,17)18/h3-5,9H,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.214 g/mol  logS: -4.14382  SlogP: 4.82254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0681604  Sterimol/B1: 3.08676  Sterimol/B2: 3.40359  Sterimol/B3: 3.66787
  Sterimol/B4: 5.5067  Sterimol/L: 13.6473 
 
 Surface and Volume Properties
  Accessible surface: 454.411  Positive charged surface: 181.278  Negative charged surface: 273.133  Volume: 226.75
  Hydrophobic surface: 263.662  Hydrophilic surface: 190.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.