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PUBCHEM-ZINC05963423

 MMsINC code: MMs03463812
Type: Neutral
Formula: C17H16F3NO2
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc(cc2)C(C)C)C#CC1CC1
InChI:   InChI=1/C17H16F3NO2/c1-10(2)12-5-6-14-13(9-12)16(17(18,19)20,23-15(22)21-14)8-7-11-3-4-11/h5-6,9-11H,3-4H2,1-2H3,(H,21,22)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.314 g/mol  logS: -6.55099  SlogP: 5.27451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13075  Sterimol/B1: 2.26722  Sterimol/B2: 2.5079  Sterimol/B3: 5.0485
  Sterimol/B4: 9.01477  Sterimol/L: 13.1525 
 
 Surface and Volume Properties
  Accessible surface: 547.409  Positive charged surface: 292.138  Negative charged surface: 255.271  Volume: 288.125
  Hydrophobic surface: 296.006  Hydrophilic surface: 251.403
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.