PREDICTION OF LOG KOA PARTITION COEFFICIENTs FOR T-PCABs BY NEURAL NETWORK

摘要

In this study are given computationally predicted data on log KOA for all 209 t-PCABs. The values of log KOA for PCABs ranged from 8.30 to 13.17 based on the MOPAC and from 8.38 to 13.49 based on the GAUSSIAN programs. The molecular descriptors were computed for 209 PCABs based on the level of the density functional theory and using BLYP hybrid functional and 6-311++G** basis sets. PM6 semi-empirical method used in the MOPAC was the latest parameterization of the NDDO method.