Molecular Properties | |
SMILES: | COC1(C(=O)Nc2cncc3cc(C(F)(F)F)ccc23)CCOc2ccc(Cl)cc21 |
MW: | 436.08 |
Fraction sp3: | 0.24 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 60.45 |
cLogP: | 5.17 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
ALP-POS-6f6ae286-3
0.750
PET-UNK-5d7c542f-1
0.750
ALP-POS-93b3621f-3
0.745
PET-UNK-5d7c542f-2
0.716
MIC-UNK-7f86385f-1
0.704
EDJ-MED-6bf93aa8-1
0.694
EDG-MED-10fcb19e-2
0.694
MIC-UNK-7f86385f-2
0.690
PET-UNK-29afea89-2
0.688
EDJ-MED-d08626de-1
0.688
EDJ-MED-d08626de-2
0.688
EDG-MED-0e5afe9d-3
0.688
EDJ-MED-1b46f08e-1
0.687
PET-UNK-b38839dc-19
0.670
MIC-UNK-7f86385f-4
0.670
PET-UNK-ee8352fa-2
0.663
MAT-POS-ec6d90b7-4
0.663
MAT-POS-a5ef2d74-2
0.663
EDJ-MED-611d11e7-4
0.663
PET-UNK-f4e47ebd-19
0.660
MIC-UNK-7f86385f-3
0.654
PET-UNK-b38839dc-20
0.653
PET-UNK-a7639856-2
0.650
MIC-UNK-7f86385f-5
0.648
PET-UNK-f4e47ebd-17
0.646
MAT-POS-a5ef2d74-3
0.646
EDJ-MED-611d11e7-10
0.646
PET-UNK-ee8352fa-3
0.630
MAT-POS-96f51285-1
0.626
EDJ-MED-611d11e7-7
0.626
MAT-POS-24589f88-1
0.626
PET-UNK-ee8352fa-1
0.626
MAT-POS-96f51285-2
0.620
EDJ-MED-611d11e7-1
0.620
PET-UNK-f4e47ebd-18
0.620
PET-UNK-a7639856-3
0.619
ALF-EVA-82cf4849-11
0.612
PET-UNK-0df12184-2
0.608
PET-UNK-b38839dc-18
0.608
MAR-UCB-fd2e172f-41
0.608
MAR-UCB-fd2e172f-31
0.606
ALF-EVA-82cf4849-13
0.606
EDJ-MED-ee742daa-1
0.604
MAR-UCB-fd2e172f-24
0.602
PET-UNK-0df12184-5
0.602
ALF-EVA-82cf4849-8
0.602
EDG-MED-10fcb19e-3
0.596
EDG-MED-10fcb19e-1
0.596
PET-UNK-a7639856-1
0.596
PET-UNK-0df12184-1
0.596
PET-UNK-0df12184-3
0.596
ALF-EVA-82cf4849-12
0.594
PET-UNK-bcc8fd08-3
0.592
PET-UNK-c761fc18-1
0.590
MAR-UCB-fd2e172f-43
0.588
PET-UNK-c761fc18-5
0.586
MAR-UCB-fd2e172f-25
0.586
PET-UNK-0df12184-4
0.586
EDG-MED-10fcb19e-5
0.585
ALP-POS-5de921e7-1
0.583
MIC-UNK-ddc6ad53-1
0.583
JOH-UNI-6e27fddc-1
0.574
MAR-UCB-fd2e172f-20
0.574
MAR-UCB-fd2e172f-13
0.573
DAR-DIA-e7614d05-2
0.569
ALP-POS-93b3621f-1
0.569
DAR-DIA-e7614d05-3
0.569
DAR-DIA-e7614d05-1
0.569
JOH-UNI-99d163e5-6
0.569
MAR-UCB-fd2e172f-28
0.567
ALF-EVA-82cf4849-4
0.559
PET-UNK-03fd2068-8
0.558
JOH-UNI-99d163e5-2
0.554
MAR-UCB-fd2e172f-22
0.554
MAR-UCB-fd2e172f-21
0.550
MAR-UCB-fd2e172f-27
0.549
MAR-UCB-fd2e172f-2
0.549
PET-UNK-824b5c6a-1
0.548
PET-UNK-3bb57da2-3
0.547
EDJ-MED-93390d0c-3
0.547
MIC-UNK-ddc6ad53-3
0.546
MAR-UCB-fd2e172f-29
0.544
ALP-POS-e6e0c683-2
0.539
PET-UNK-bcc8fd08-1
0.538
MIC-UNK-ddc6ad53-2
0.536
ALP-POS-e6e0c683-1
0.534
PET-UNK-10c83c8b-1
0.533
PET-UNK-824b5c6a-2
0.533
MAR-UCB-fd2e172f-14
0.529
MAR-UCB-fd2e172f-34
0.529
MAR-UCB-fd2e172f-36
0.529
PET-UNK-824b5c6a-3
0.528
PET-UNK-3bb57da2-1
0.528
MAR-UCB-6ab2ec87-3
0.525
MAR-UCB-fd2e172f-19
0.525
MAR-UCB-fd2e172f-16
0.524
MAR-UCB-fd2e172f-35
0.524
EDG-MED-4c68219f-10
0.523
ED_-GRI-5b13fbe2-72
0.523
EDG-MED-4c68219f-6
0.523