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PUBCHEM-ZINC06582677

 MMsINC code: MMs03808355
Type: Neutral
Formula: C20H14F3NO2
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc(cc2)-c1ccccc1)C#CC1CC1
InChI:   InChI=1/C20H14F3NO2/c21-20(22,23)19(11-10-13-6-7-13)16-12-15(14-4-2-1-3-5-14)8-9-17(16)24-18(25)26-19/h1-5,8-9,12-13H,6-7H2,(H,24,25)/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.331 g/mol  logS: -7.47301  SlogP: 5.81811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100239  Sterimol/B1: 2.98676  Sterimol/B2: 3.81027  Sterimol/B3: 3.89903
  Sterimol/B4: 8.625  Sterimol/L: 14.14 
 
 Surface and Volume Properties
  Accessible surface: 577.108  Positive charged surface: 255.471  Negative charged surface: 310.566  Volume: 313.25
  Hydrophobic surface: 365.685  Hydrophilic surface: 211.423
 
 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.