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MAYBRIDGE-ZINC04371679

 MMsINC code: MMs02172434
Type: Ionized
Formula: C22H20F3N2O3-
SMILES:   FC(F)(F)c1ccc(cc1)C(CC(=O)NCCc1c2c([nH]c1)cccc2)CC(=O)[O-]
InChI:   InChI=1/C22H21F3N2O3/c23-22(24,25)17-7-5-14(6-8-17)16(12-21(29)30)11-20(28)26-10-9-15-13-27-19-4-2-1-3-18(15)19/h1-8,13,16,27H,9-12H2,(H,26,28)(H,29,30)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.407 g/mol  logS: -4.66299  SlogP: 3.47077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057801  Sterimol/B1: 2.52864  Sterimol/B2: 3.27305  Sterimol/B3: 5.96156
  Sterimol/B4: 7.16052  Sterimol/L: 20.2476 
 
 Surface and Volume Properties
  Accessible surface: 682.64  Positive charged surface: 330.051  Negative charged surface: 347.866  Volume: 372
  Hydrophobic surface: 411.482  Hydrophilic surface: 271.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02172433
MAYBRIDGE-ZINC04371679