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PUBCHEM-ZINC06522954

 MMsINC code: MMs03781180
Type: Neutral
Formula: C15H12F3NO2
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc(cc2)C)C#CC1CC1
InChI:   InChI=1/C15H12F3NO2/c1-9-2-5-12-11(8-9)14(15(16,17)18,21-13(20)19-12)7-6-10-3-4-10/h2,5,8,10H,3-4H2,1H3,(H,19,20)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.26 g/mol  logS: -5.52055  SlogP: 4.45953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107061  Sterimol/B1: 2.02565  Sterimol/B2: 3.38499  Sterimol/B3: 3.71022
  Sterimol/B4: 9.29647  Sterimol/L: 13.0034 
 
 Surface and Volume Properties
  Accessible surface: 495.769  Positive charged surface: 242.68  Negative charged surface: 253.089  Volume: 251.5
  Hydrophobic surface: 284.253  Hydrophilic surface: 211.516
 
 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.