RESUMO
This paper proposes a new tool that allows us to see the following in the same frame: (1) 3D geometrical features of a molecule, and (2) pseudo-3D representation of the lipophilicity molecular potential. It thus becomes very easy to compare the lipophilicity molecular potential gradient of different molecules having the same pharmacological properties. An example of two structurally dissimilar anti-PAF molecules is given.
Assuntos
Gráficos por Computador , Diterpenos , Lignanas , Modelos Moleculares , Benzofuranos/química , Gorduras , Ginkgolídeos , Lactonas/química , Matemática , SolubilidadeRESUMO
C15H18Cl2NO2+.CH3SO3-.H2O, Mr = 428.33, triclinic, P1, a = 7.457 (2), b = 8.389 (1), c = 15.916 (3) A, alpha = 79.59 (1), beta = 85.63 (2), gamma = 87.16 (2) degrees, V = 975.8 (2) A3, Z = 2, Dx = 1.46 g cm-3, lambda (Cu K alpha) = 1.54178 A, mu = 42.32 cm-1, F(000) = 448, room temperature, R = 0.041 for 2419 independent observed reflections. The cation can be described in terms of the tropane group and an approximately planar dichlorobenzoate group. This conformation is compared with those of some structurally related anticholinergic agents.