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PUBCHEM-ZINC06345423

 MMsINC code: MMs03678894
Type: Neutral
Formula: C22H19F3N2O3
SMILES:   FC(F)(F)c1ccc(cc1)CNC(=O)C(NC(=O)c1cc2c(cc1)cccc2)CO
InChI:   InChI=1/C22H19F3N2O3/c23-22(24,25)18-9-5-14(6-10-18)12-26-21(30)19(13-28)27-20(29)17-8-7-15-3-1-2-4-16(15)11-17/h1-11,19,28H,12-13H2,(H,26,30)(H,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.399 g/mol  logS: -6.20337  SlogP: 3.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399108  Sterimol/B1: 3.54632  Sterimol/B2: 3.75949  Sterimol/B3: 4.45821
  Sterimol/B4: 5.2366  Sterimol/L: 22.2309 
 
 Surface and Volume Properties
  Accessible surface: 687.64  Positive charged surface: 333.089  Negative charged surface: 343.48  Volume: 366.625
  Hydrophobic surface: 465.831  Hydrophilic surface: 221.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.