DM or BR |
Mean |
SD |
Min |
Max |
Description |
MW |
280.1 |
63.4 |
167.2 |
448.0 |
Molecular Weight |
RBN |
2.3 |
0.6 |
2.0 |
4.0 |
Number of Rotatable Bonds |
RBF |
0.1 |
0.02 |
0.05 |
0.1 |
Rotatable Bond Fraction |
nAB |
8.5 |
3.4 |
6.0 |
17.0 |
Number of Aromatic Bonds |
nHM |
0.9 |
0.9 |
0.0 |
3.0 |
Number of Heavy Atoms |
nHet |
6.0 |
1.5 |
4.0 |
9.0 |
Number of Heteroatoms |
nX |
2.6 |
1.8 |
0.0 |
6.0 |
Number of Halogen Atoms |
X% |
11.2 |
8.0 |
0.0 |
27.8 |
Percentage of Halogen Atoms |
nCIC |
1.8 |
1.1 |
1.0 |
4.0 |
Number of Rings (cyclomatic number) |
nCIR |
2.3 |
1.7 |
1.0 |
7.0 |
Number of Circuits |
MCD |
0.5 |
0.2 |
0.3 |
0.8 |
Molecular Cyclized Degree |
RCI |
1.1 |
0.1 |
1.0 |
1.2 |
Ring Complexity Index |
ARR |
0.5 |
0.1 |
0.3 |
0.6 |
Aromatic Ratio |
nCar |
8.4 |
3.3 |
6.0 |
16.0 |
Number of Aromatic Carbon (sp2) |
nCbH |
4.6 |
2.2 |
0.0 |
10.0 |
Number of Unsubstituted Benzene Carbon (sp2) |
nCb |
3.8 |
1.6 |
2.0 |
6.0 |
Number of Substituted Benzene Carbon (sp2) |
nHDon |
0.04 |
0.2 |
0.0 |
1.0 |
Number of Donor Atoms for H-bonds (N, O) |
nHAcc |
4.3 |
1.9 |
2.0 |
8.0 |
Number of Acceptor Atoms for H-bonds (N,O,F) |
Qmean |
0.12 |
0.05 |
0.0 |
0.2 |
Mean absolute charge (charge polarization) |
Hy |
-0.62 |
0.13 |
-0.8 |
-0.09 |
Hydrophilic factor |
AMR |
63.9 |
17.7 |
42.3 |
93.9 |
Ghose-Crippen molar refractivity |
ALOGP |
3.6 |
1.0 |
2.0 |
5.4 |
Ghose-Crippen oct.-wat. partition coeff. (LogP) |
ALOGP2 |
13.8 |
7.6 |
4.1 |
28.6 |
Squared Ghose-Crippen oct.-wat. partition coeff. |
SAtot |
290.6 |
61.8 |
206.1 |
409 |
Total surface area from P_VSA-like descriptors |
Vx |
279.6 |
69.2 |
190.5 |
401 |
McGowan volume |
Pol |
23.3 |
7.1 |
15.3 |
36.0 |
Polarizability Ghose-Crippen |
TE |
3711 |
941 |
5199 |
2298 |
Total Energy (EV) |
HOMO |
-9.9 |
0.55 |
-10.83 |
-8.3 |
Orbital HOMO Energy |
LUMO |
-1.7 |
0.24 |
-2.3 |
-1.2 |
Orbital LUMO Energy |
μ |
4.4 |
1.4 |
1.2 |
7.1 |
Total Dipole Moment |
η |
4.1 |
0.23 |
3.4 |
4.4 |
Chemical Hardness |
U |
-5.8 |
0.36 |
-6.4 |
-4.8 |
Electrochemical Potential |
s |
0.2 |
0.01 |
0.2 |
0.3 |
Chemical Softness |
ω |
4.1 |
0.37 |
3.4 |
5.0 |
Electrophilic Index |
Kd (µM) |
7.7 |
9.3 |
0.4 |
40.0 |
Dissociation Constant |
MIC (µM) |
19.4 |
43.4 |
0.5 |
150.0 |
Minimal Inhibitory Concentration |
MCC (μM) |
18.7 |
29.3 |
0.01 |
100.0 |
Minimal Cytotoxic Concentration |
TI |
5.9 |
8.7 |
0.0 |
37.7 |
Therapeutic Index (MCC/MIC) |