Molecular Properties | |
SMILES: | C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCC(=O)OC(C)(C)C)c1cccnc1 |
MW: | 442.22 |
Fraction sp3: | 0.43 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 114.63 |
cLogP: | 3.09 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Carboxylic acid esters
Ester
Long aliphatic chain
AAR-POS-d2a4d1df-11
NIM-NMI-8bb27a2b-11
0.838
NIM-NMI-8bb27a2b-12
0.807
NIM-NMI-8bb27a2b-4
0.729
ERI-UCB-fbdd3ea1-9
0.729
NIM-NMI-8bb27a2b-2
0.721
LON-WEI-b8d98729-23
0.699
NIM-NMI-8bb27a2b-10
0.689
NIM-NMI-8bb27a2b-3
0.674
NIM-NMI-8bb27a2b-13
0.674
LON-WEI-babf2c61-10
0.660
ERI-UCB-fbdd3ea1-10
0.653
ERI-UCB-fbdd3ea1-7
0.652
NIM-NMI-8bb27a2b-14
0.646
NIM-NMI-8bb27a2b-6
0.644
ERI-UCB-fbdd3ea1-6
0.637
NIM-NMI-8bb27a2b-1
0.624
ERI-UCB-fbdd3ea1-5
0.624
LON-WEI-b8d98729-46
0.615
LON-WEI-b8d98729-43
0.608
ERI-UCB-fbdd3ea1-28
0.606
ERI-UCB-fbdd3ea1-8
0.604
NIM-NMI-8bb27a2b-8
0.602
LON-WEI-b8d98729-15
0.602
NIM-NMI-8bb27a2b-7
0.598
NIM-NMI-8bb27a2b-23
0.591
NIM-NMI-8bb27a2b-9
0.586
JAN-GHE-d851b096-7
0.520
ERI-UCB-fbdd3ea1-32
0.520
ERI-UCB-fbdd3ea1-24
0.511
ERI-UCB-fbdd3ea1-26
0.511
ERI-UCB-fbdd3ea1-33
0.511
ERI-UCB-fbdd3ea1-31
0.505
ERI-UCB-fbdd3ea1-30
0.500
ALP-POS-88a7a97e-38
0.495
DAR-DIA-2b784ede-31
0.495
LON-WEI-babf2c61-13
0.486
LON-WEI-babf2c61-12
0.481
LON-WEI-babf2c61-11
0.472
NIM-NMI-8bb27a2b-19
0.469
NIM-NMI-8bb27a2b-18
0.465
ERI-UCB-fbdd3ea1-29
0.464
LON-WEI-babf2c61-14
0.455
ALP-POS-95f71980-16
0.455
ERI-UCB-fbdd3ea1-34
0.454
LON-WEI-adc59df6-30
0.453
DAR-DIA-2b784ede-35
0.449
ERI-UCB-fbdd3ea1-25
0.443
LON-WEI-adc59df6-2
0.442
LON-WEI-adc59df6-26
0.440
LON-WEI-adc59df6-29
0.434
LON-WEI-adc59df6-7
0.434
LON-WEI-adc59df6-27
0.431
ERI-UCB-fbdd3ea1-13
0.430
LON-WEI-adc59df6-21
0.427
LON-WEI-adc59df6-17
0.426
LON-WEI-adc59df6-3
0.426
ERI-UCB-fbdd3ea1-11
0.424
ERI-UCB-fbdd3ea1-12
0.422
DAR-DIA-2b784ede-32
0.422
LON-WEI-adc59df6-28
0.422
DAR-DIA-2b784ede-33
0.420
LON-WEI-adc59df6-31
0.420
LON-WEI-adc59df6-73
0.420
PAU-WEI-5b8d5051-1
0.417
LON-WEI-adc59df6-47
0.417
LON-POS-586a7c45-1
0.417
LON-WEI-8f408cad-8
0.417
LON-WEI-adc59df6-32
0.417
ERI-UCB-fbdd3ea1-15
0.416
LON-WEI-adc59df6-44
0.414
LON-WEI-adc59df6-40
0.413
LON-WEI-adc59df6-10
0.413
LON-WEI-adc59df6-36
0.413
LON-WEI-adc59df6-74
0.412
ERI-UCB-fbdd3ea1-27
0.411
LON-WEI-adc59df6-87
0.410
LON-WEI-adc59df6-81
0.408
LON-WEI-adc59df6-20
0.406
LON-WEI-adc59df6-46
0.406
LON-WEI-b8d98729-6
0.404
ERI-UCB-fbdd3ea1-16
0.404
LON-WEI-adc59df6-19
0.404
LON-WEI-adc59df6-91
0.402
LON-WEI-adc59df6-101
0.402
LON-WEI-adc59df6-23
0.402
LON-WEI-adc59df6-25
0.400
ALP-POS-88a7a97e-32
0.398
LON-WEI-adc59df6-22
0.398
LON-WEI-8f408cad-9
0.398
NIM-NMI-8bb27a2b-24
0.398
LON-WEI-adc59df6-4
0.396
LON-WEI-adc59df6-43
0.396
ALP-POS-88a7a97e-33
0.396
LON-WEI-adc59df6-39
0.396
JAN-GHE-d851b096-8
0.396
LON-WEI-d1c9908a-1
0.396
LON-WEI-adc59df6-16
0.394
NIM-NMI-8bb27a2b-16
0.394
ERI-UCB-fbdd3ea1-17
0.394
LON-WEI-adc59df6-80
0.394