Table 2.
Calculated properties of quinolones using the HyperChem software.
| Compound | surface area(approx) | Surface area(grid) | volume | hydration energy | log p | refractivity | polarizability | dipolemoment | homo a |
|---|---|---|---|---|---|---|---|---|---|
| 1 | 637.07 | 685.75 | 1152.78 | -5.72 | 3.75 | 109.05 | 42.11 | 5.62 | -8.78 |
| 2 | 396.06 | 426.22 | 680.98 | -4.82 | 1 | 64.46 | 24.52 | 5.99 | -8.77 |
| 3 | 604.95 | 661 | 1104.66 | -5.19 | 3.73 | 105.21 | 40.19 | 4.83 | -8.59 |
| 4 | 655.37 | 701.42 | 1195.12 | -4.02 | 4.4 | 114.17 | 43.86 | 4.54 | -8.49 |
| 5 | 558.7 | 617.37 | 1030.75 | -6.36 | 3.26 | 100.13 | 38.45 | 5.12 | -8.53 |
| 6 | 559.69 | 618.08 | 1038.63 | -5.65 | 3.21 | 100.37 | 38.35 | 4.50 | -8.46 |
| 7 | 567.72 | 625.52 | 1058.52 | -7.67 | 2.49 | 101.79 | 38.99 | 5.43 | -8.32 |
| 8 | 467.8 | 492.18 | 804.34 | -3.95 | 1.85 | 75.43 | 28.79 | 6.72 | -8.49 |
| 9 | 501.99 | 522.28 | 860.37 | -8.9 | 1.25 | 80.74 | 30.62 | 7.21 | -8.50 |
| 10 | 685.09 | 701.64 | 1184.64 | -3.18 | 2.75 | 108.96 | 41.8 | 4.75 | -8.53 |
| 11 | 526.28 | 586.18 | 996.12 | -3.42 | 1.28 | 96.67 | 36.7 | 6.69 | -8.49 |
| 12 | 566.98 | 559.29 | 925.33 | -1.81 | 1.62 | 87.6 | 33.17 | 6.1 | -8.47 |
| 13 | 565.79 | 623.43 | 1047.37 | -6.24 | 3.54 | 102.95 | 39.14 | 5.13 | -8.66 |
| 14 | 622.7 | 724.29 | 1261.99 | -2.88 | 3.63 | 129.01 | 48.91 | 6.65 | -8.48 |
| 15 | 528.2 | 595.95 | 989.94 | -7.03 | 2.74 | 95.33 | 36.52 | 4.65 | -8.56 |
| 16 | 668.81 | 760.73 | 1303.62 | -6.27 | 5.22 | 129.66 | 49.85 | 4.63 | -8.47 |
| 17 | 656.24 | 754.64 | 1289.86 | -7.81 | 4.84 | 127.44 | 49.14 | 6.38 | -8.66 |
| 18 | 656.41 | 753.56 | 1292.28 | -7.71 | 4.84 | 127.44 | 49.14 | 6.00 | -8.6 |
| 19 | 731.13 | 804.68 | 1381.12 | -5.7 | 6.1 | 135.64 | 51.41 | 7.57 | -8.72 |
| 20 | 745.17 | 826.25 | 1407.73 | -7.76 | 6.9 | 137.24 | 52.05 | 6.54 | -8.61 |
| 21 | 782.61 | 885.75 | 1550.89 | -9.31 | 6.79 | 156.12 | 60.06 | 5.84 | -8.55 |
| 22 | 885.15 | 988.68 | 1707.67 | -10.05 | 8.43 | 168.31 | 64.18 | 5.87 | -8.56 |
| 23 | 864.51 | 974.07 | 1697.37 | -10.26 | 8.8 | 168.52 | 64.18 | 5.51 | -8.59 |
| 24 | 748.7 | 828.23 | 1430.31 | -5.03 | 6.57 | 140.68 | 53.25 | 7.41 | -8.79 |
| 25 | 731.04 | 814.43 | 1400.7 | -4.35 | 6.16 | 139.75 | 53.52 | 4.39 | -8.55 |
| 26 | 735.48 | 815.64 | 1393.25 | -5.51 | 6.24 | 135.85 | 51.32 | 7.15 | -8.78 |
| 27 | 724.51 | 808.52 | 1391.1 | -5.15 | 6.21 | 139.51 | 53.61 | 5.39 | -8.64 |
| 28 | 683.76 | 773.38 | 1333.12 | -9.05 | 3.83 | 131.6 | 49.97 | 6.73 | -8.67 |
a
highest occupied molecular orbital.