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PUBCHEM-ZINC06583411

 MMsINC code: MMs03808739
Type: Neutral
Formula: C14H10F3NO2
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cccc2)C#CC1CC1
InChI:   InChI=1/C14H10F3NO2/c15-14(16,17)13(8-7-9-5-6-9)10-3-1-2-4-11(10)18-12(19)20-13/h1-4,9H,5-6H2,(H,18,19)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.233 g/mol  logS: -5.04663  SlogP: 4.15111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128651  Sterimol/B1: 2.50366  Sterimol/B2: 3.80114  Sterimol/B3: 3.82184
  Sterimol/B4: 7.69778  Sterimol/L: 13.0085 
 
 Surface and Volume Properties
  Accessible surface: 470.645  Positive charged surface: 220.752  Negative charged surface: 249.893  Volume: 234.625
  Hydrophobic surface: 258.931  Hydrophilic surface: 211.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.