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PUBCHEM-ZINC00458764

 MMsINC code: MMs02687063
Type: Neutral
Formula: C18H15F3N2O2
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccccc1)-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C18H15F3N2O2/c1-2-10-8-12(14(25)9-13(10)24)16-15(11-6-4-3-5-7-11)17(23-22-16)18(19,20)21/h3-9,24-25H,2H2,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.324 g/mol  logS: -5.80374  SlogP: 5.04757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147027  Sterimol/B1: 3.30785  Sterimol/B2: 4.12281  Sterimol/B3: 4.58894
  Sterimol/B4: 7.45466  Sterimol/L: 13.3977 
 
 Surface and Volume Properties
  Accessible surface: 527.9  Positive charged surface: 281.783  Negative charged surface: 246.117  Volume: 303
  Hydrophobic surface: 277.796  Hydrophilic surface: 250.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.