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PUBCHEM-ZINC06045986

 MMsINC code: MMs03512551
Type: Neutral
Formula: C19H19F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1ncccc1
InChI:   InChI=1/C19H19F3N2O2/c20-19(21,22)14-7-5-6-13(12-14)17(15-8-1-3-10-23-15)24-11-4-2-9-16(24)18(25)26/h1,3,5-8,10,12,16-17H,2,4,9,11H2,(H,25,26)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.367 g/mol  logS: -3.72555  SlogP: 4.5359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27111  Sterimol/B1: 2.36926  Sterimol/B2: 3.72925  Sterimol/B3: 4.72252
  Sterimol/B4: 9.72225  Sterimol/L: 12.5304 
 
 Surface and Volume Properties
  Accessible surface: 558.827  Positive charged surface: 320.608  Negative charged surface: 238.219  Volume: 318.75
  Hydrophobic surface: 394.101  Hydrophilic surface: 164.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.