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PUBCHEM-ZINC06133035

 MMsINC code: MMs03553349
Type: Neutral
Formula: C18H13F6NO2
SMILES:   FC(F)(F)C(O)(C(F)(F)F)c1ccc(NC(=O)\C=C/c2ccccc2)cc1
InChI:   InChI=1/C18H13F6NO2/c19-17(20,21)16(27,18(22,23)24)13-7-9-14(10-8-13)25-15(26)11-6-12-4-2-1-3-5-12/h1-11,27H,(H,25,26)/b11-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.295 g/mol  logS: -5.79769  SlogP: 5.802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904207  Sterimol/B1: 2.53302  Sterimol/B2: 3.21001  Sterimol/B3: 4.30986
  Sterimol/B4: 7.37349  Sterimol/L: 14.689 
 
 Surface and Volume Properties
  Accessible surface: 563.792  Positive charged surface: 237.974  Negative charged surface: 325.818  Volume: 306
  Hydrophobic surface: 343.108  Hydrophilic surface: 220.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.