Lipinski’s rules violation

Rotatable bonds

H acceptor

H donor

Molecular surface area

Polar surface area

Log D

LogP

Molecular weight

Ligand

0

3

4

2

322.98

91.85

−0.36

1.9

277

1a

0

4

5

2

423.51

109.68

1.88

2.88

357

1b

1

5

2

2

463

66.58

5.42

5.42

376

1c

0

3

5

3

341.99

112.08

−0.76

1.62

273

2a

0

4

6

3

433.91

129.91

1.48

2.6

373

2b

1

4

6

4

470.22

141.18

2.25

3.55

412

2c

0

4

5

3

352.68

129.15

−4.46

1.42

321

3a

0

3

6

1

425.3

117.96

1.07

2.09

383

3b

1

6

8

4

510.51

175.32

−5.66

2.5

468

3c

0

2

4

1

375.86

97.54

1.18

1.18

302

3d

0

6

7

2

497.92

92.34

4.49

4.49

450

4a

1

7

7

2

605.78

109.68

5.11

6.11

530

4b

1

10

10

4

798.4

124.78

7.13

8.27

728

4c

0

6

4

2

473.42

91.85

1.91

4.17

361

5a

1

7

5

2

572.36

109.68

4.55

5.15

441

5b

1

10

4

2

744.84

100.72

6.88

8

548

5c

1

5

5

3

488.65

103.88

3.13

5.39

396

6a

1

6

6

3

587.5

121.71

5.36

6.37

476

6b

1

8

6

4

781.3

124.78

9.3

10.44

618

6c

0

5

5

3

387.35

120.95

−1.44

0.83

334

7a

0

6

6

3

488.23

138.78

0.8

1.81

414

7b

1

8

6

4

579.77

158.92

0.17

1.31

494

7c

0

5

5

1

434.89

109.77

−0.13

2.25

335

8a

0

6

6

1

548.54

127.6

1.86

2.71

416

8b

0

5

4

2

441.42

115.56

1.67

1.67

334

8c