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IBS-ZINC02317392

MMsINC code: MMs01830972

Type: Neutral
Formula: C18H13F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)Nc1c2cc(ccc2[nH]c1C(O)=O)C
InChI:   InChI=1/C18H13F3N2O3/c1-9-5-6-13-12(7-9)14(15(22-13)17(25)26)23-16(24)10-3-2-4-11(8-10)18(19,20)21/h2-8,22H,1H3,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.307 g/mol  logS: -5.29756  SlogP: 4.75712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253696  Sterimol/B1: 2.01907  Sterimol/B2: 2.44814  Sterimol/B3: 3.82114
  Sterimol/B4: 10.533  Sterimol/L: 15.1875 
 
 Surface and Volume Properties
  Accessible surface: 565.232  Positive charged surface: 255.935  Negative charged surface: 304.16  Volume: 298.75
  Hydrophobic surface: 318.135  Hydrophilic surface: 247.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01830973
IBS-ZINC02317392