Molecular Properties | |
SMILES: | C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCC(=O)OCC)c1cccnc1 |
MW: | 435.14 |
Fraction sp3: | 0.24 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 88.6 |
cLogP: | 3.04 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
Long aliphatic chain
AAR-POS-d2a4d1df-11
NIM-NMI-8bb27a2b-19
0.821
NIM-NMI-8bb27a2b-23
0.780
NIM-NMI-8bb27a2b-16
0.723
NIM-NMI-8bb27a2b-24
0.711
RAL-MED-9a5eb9cb-10
0.696
RAL-MED-9a5eb9cb-12
0.671
ERI-UCB-fbdd3ea1-4
0.671
LON-WEI-adc59df6-2
0.663
NIM-NMI-8bb27a2b-20
0.659
LON-WEI-adc59df6-7
0.648
NIM-NMI-8bb27a2b-28
0.644
LON-WEI-adc59df6-30
0.639
NIM-NMI-8bb27a2b-22
0.636
NIM-NMI-8bb27a2b-17
0.635
LON-WEI-babf2c61-9
0.634
RAL-MED-9a5eb9cb-11
0.633
ERI-UCB-fbdd3ea1-2
0.624
ERI-UCB-fbdd3ea1-1
0.624
LON-WEI-b8d98729-39
0.624
RAL-MED-9a5eb9cb-9
0.621
LON-WEI-b8d98729-27
0.615
NIM-NMI-8bb27a2b-27
0.611
RAL-MED-9a5eb9cb-15
0.607
BRU-LEF-8bac3ce8-1
0.600
NIM-NMI-8bb27a2b-21
0.596
LON-WEI-adc59df6-26
0.596
LON-WEI-b8d98729-37
0.594
NIM-NMI-8bb27a2b-15
0.593
LON-WEI-b8d98729-41
0.593
NIM-NMI-8bb27a2b-12
0.591
LON-WEI-adc59df6-29
0.591
ALP-POS-88a7a97e-32
0.585
NIM-NMI-8bb27a2b-25
0.585
LON-WEI-adc59df6-27
0.582
LON-WEI-adc59df6-17
0.578
LON-WEI-adc59df6-36
0.576
LON-WEI-adc59df6-31
0.573
LON-WEI-adc59df6-3
0.571
LON-WEI-adc59df6-28
0.571
LON-WEI-adc59df6-21
0.570
LON-WEI-adc59df6-91
0.567
LON-WEI-adc59df6-40
0.559
LON-WEI-adc59df6-10
0.559
LON-WEI-8f408cad-8
0.558
LON-WEI-adc59df6-23
0.558
NIM-NMI-8bb27a2b-26
0.551
LON-WEI-adc59df6-20
0.547
PAU-WEI-5b8d5051-1
0.541
LON-WEI-adc59df6-47
0.541
LON-POS-586a7c45-1
0.541
LON-WEI-adc59df6-15
0.536
LON-WEI-adc59df6-22
0.536
LON-WEI-adc59df6-44
0.533
LON-WEI-adc59df6-32
0.525
LON-WEI-adc59df6-19
0.525
LON-WEI-adc59df6-14
0.522
LON-WEI-adc59df6-82
0.522
LON-WEI-d1c9908a-10
0.520
LON-WEI-adc59df6-25
0.520
LON-WEI-adc59df6-41
0.516
LON-WEI-adc59df6-80
0.511
LON-WEI-adc59df6-35
0.511
LON-WEI-adc59df6-42
0.511
LON-WEI-d1c9908a-7
0.510
LON-WEI-b8d98729-35
0.510
LON-WEI-b8d98729-7
0.505
LON-WEI-adc59df6-39
0.505
LON-WEI-adc59df6-37
0.505
LON-WEI-d1c9908a-12
0.505
LON-WEI-b8d98729-33
0.505
RAL-MED-9a5eb9cb-4
0.505
LON-WEI-b8d98729-36
0.505
RIT-AID-af4ac3d4-1
0.500
LON-WEI-adc59df6-16
0.500
LON-WEI-adc59df6-1
0.500
LON-WEI-adc59df6-8
0.500
LON-WEI-adc59df6-46
0.500
LON-WEI-d1c9908a-9
0.500
LON-WEI-adc59df6-18
0.500
LON-WEI-d1c9908a-3
0.495
ERI-UCB-fbdd3ea1-3
0.495
LON-WEI-adc59df6-33
0.490
LON-WEI-adc59df6-12
0.490
LON-WEI-adc59df6-9
0.490
RAL-MED-9a5eb9cb-1
0.490
LON-WEI-b8d98729-10
0.489
LON-WEI-b8d98729-6
0.489
ERI-UCB-fbdd3ea1-16
0.485
RAL-MED-9a5eb9cb-5
0.481
LON-WEI-adc59df6-5
0.480
NIM-NMI-8bb27a2b-11
0.480
LON-WEI-d1c9908a-1
0.479
LON-WEI-babf2c61-6
0.476
LON-WEI-adc59df6-6
0.476
LON-WEI-adc59df6-24
0.476
LON-WEI-adc59df6-34
0.475
LON-WEI-adc59df6-87
0.475
ALP-POS-88a7a97e-33
0.475
LON-WEI-adc59df6-73
0.474
LON-WEI-adc59df6-45
0.471