Skip to main content

Table 4 In silico physicochemical properties prediction a

From: Monastrol mimic Biginelli dihydropyrimidinone derivatives: synthesis, cytotoxicity screening against HepG2 and HeLa cell lines and molecular modeling study

Compound Mol. Wt. Log P H donor H acceptor Rot. bonds PSA (Å2)
Monastrol 292.352 3.31 1 3.25 3 85.118
3a 285.345 3.406 0 3 1 78.312
3b 299.372 3.681 0 3 1 77.135
3c 301.344 2.533 0 4.7 1 86.394
3d 303.335 3.67 0 3 1 78.367
3e 319.335 2.818 0 3 1 77.133
3f 317.362 3.919 0 4.7 1 86.585
3 g 319.79 3.925 0 3 1 78.307
3 h 333.817 4.092 0 3 1 76.989
3i 335.789 3.083 0 4.7 1 86.586
3j 319.79 3.761 0 3 1 77.458
3 k 333.817 3.812 0 3 1 75.797
3 l 335.789 2.897 0 4.7 1 86.938
  1. aQikProp v3.4 (Schrodinger-2010). H donor, hydrogen bond donor; H acceptor, hydrogen bond acceptor; Mol. Wt., molecular weight; Rot. bonds, number of rotational bonds; PSA, polar surface area in Å2.