|
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
|
-
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.
