Skip to main content
. 2012 Nov 27;4:31. doi: 10.1186/1758-2946-4-31

Table 1.

The mean values of different properties for ACD, MDDR and TCMCD

No.
 Descriptors
 ACD
 MDDR
 TCMCD
    1 2 3 1 2 1 2 3
 
  
 <600
 <800
 <600
 <600
 <800
 <600
 <800
 <600
1
 AlogP
 2.29
 2.30
 3.84
 3.24
 3.30
 2.84
 2.73
 3.02
2
 logD7.4
 1.78
 1.79
 3.45
 2.71
 2.77
 2.53
 2.41
 2.71
3
 logS
 −3.76
 −3.79
 −6.00
 −5.51
 −5.76
 −4.34
 −4.41
 −4.71
4
 MW
 270
 272
 398
 400
 425
 366
 403
 400
5
 NHBA
 3.22
 3.24
 4.41
 4.83
 5.22
 5.27
 6.32
 5.82
6
 NHBD
 1.25
 1.26
 1.24
 1.64
 1.82
 2.12
 2.72
 2.33
7
 Nrot
 4.28
 4.32
 6.08
 6.45
 7.02
 4.44
 5.08
 4.88
8
 PSA
 61.4
 61.8
 81.3
 88.2
 95.4
 84.5
 99.7
 92.4
9
 NHBAL
 3.88
 3.90
 5.33
 6.02
 6.51
 5.50
 6.48
 6.04
10
 NHBDL
 1.54
 1.55
 1.39
 1.83
 2.01
 2.14
 2.74
 2.35
11
 MSA
 262
 264
 365
 382
 406
 358
 394
 390
12
 NC
 13.5
 13.6
 19.6
 21.2
 22.4
 20.3
 22.4
 22.2
13
 NN
 1.94
 1.94
 2.30
 2.89
 3.03
 0.477
 0.300
 0.459
14
 NO
 1.94
 1.96
 3.03
 3.12
 3.48
 5.03
 6.18
 5.59
15
 NHalogen
 0.655
 0.658
 1.12
 0.647
 0.664
 0.139
 0.0130
 0.154
16
 NAtom
 18.3
 18.4
 26.5
 28.2
 29.9
 26.1
 28.9
 28.5
17
 NBonds
 19.2
 19.3
 28.5
 30.6
 32.5
 28.3
 31.5
 31.0
18
 Npositive
 0.0478
 0.048
 0.0706
 0.0519
 0.056
 0.0348
 0.017
 0.0347
19
 Nnegative
 0.0508
 0.052
 0.0797
 0.0696
 0.074
 0.0341
 0.012
 0.0341
20
 NSpiro
 0.00428
 0.0040
 0.0101
 0.0200
 0.021
 0.0388
 0.042
 0.0459
21
 NBHA
 0.0229
 0.0240
 0.0355
 0.106
 0.121
 0.456
 0.542
 0.503
22
 NRingb
 10.6
 10.7
 16.8
 18.6
 19.3
 16.9
 18.7
 18.5
23
 Naromatic
 8.16
 8.19
 13.0
 12.4
 12.7
 5.79
 6.01
 6.07
24
 NBridge
 0.0880
 0.0930
 0.139
 0.456
 0.555
 1.75
 2.13
 1.92
25
 NRings
 1.92
 1.93
 3.00
 3.41
 3.52
 3.27
 3.59
 3.58
26
 NAR
 1.43
 1.44
 2.27
 2.19
 2.25
 0.999
 1.03
 1.05
27
 NRA
 1.65
 1.66
 2.43
 2.52
 2.59
 1.51
 1.67
 1.61
28
 NR3
 0.0407
 0.041
 0.0198
 0.0401
 0.043
 0.0770
 0.0721
 0.0823
29
 NR4
 0.00864
 0.0090
 0.00635
 0.0427
 0.044
 0.0111
 0.0120
 0.0103
30
 NR5
 0.474
 0.475
 0.644
 0.815
 0.825
 0.705
 0.696
 0.762
31
 NR6
 1.38
 1.38
 2.31
 2.44
 2.53
 2.35
 2.68
 2.59
32
 NR7
 0.0154
 0.015
 0.0193
 0.0625
 0.062
 0.0693
 0.064
 0.0735
33
 NR8
 0.00202
 0.0020
 0.00148
 0.00356
 0.0040
 0.0128
 0.020
 0.0152
34
 NR9+
 6.21E-4
 8.27E-4
 0.00285
 0.00620
 0.018
 0.0425
 0.043
 0.0446
35
 NChains
 21.0
 21.1
 26.7
 30.6
 32.7
 33.3
 37.3
 36.5
36
 NChainA
 8.51
 8.55
 12.7
 13.5
 14.0
 12.0
 13.3
 13.1
37
 NStereo
 0.550
 0.561
 0.720
 1.25
 1.49
 4.14
 5.12
 4.76
38
 NStereoB
 0.163
 0.166
 0.442
 0.493
 0.524
 1.06
 1.09
 1.13
39
 SC0
 18.3
 18.4
 26.5
 28.2
 29.9
 26.0
 28.9
 28.4
40
 SC1
 19.2
 19.3
 28.5
 30.6
 32.5
 28.3
 31.5
 31.0
41
 SC2
 26.1
 26.3
 40.0
 43.2
 45.9
 42.9
 48.1
 47.4
42
 SC3P
 32.0
 32.3
 51.5
 56.5
 60.0
 60.0
 67.8
 66.9
43
 SC3C
 6.20
 6.25
 9.88
 10.7
 11.5
 13.6
 15.4
 15.4
44 SC3CH 0.0407 0.041 0.0198 0.0401 0.043 0.0770 0.072 0.0823