Molecular Properties | |
SMILES: | C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCC(=O)OCC)c1cccnc1 |
MW: | 414.19 |
Fraction sp3: | 0.38 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 114.63 |
cLogP: | 2.31 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
Long aliphatic chain
AAR-POS-d2a4d1df-11
NIM-NMI-8bb27a2b-11
0.838
NIM-NMI-8bb27a2b-5
0.807
NIM-NMI-8bb27a2b-2
0.741
NIM-NMI-8bb27a2b-4
0.729
ERI-UCB-fbdd3ea1-9
0.729
LON-WEI-b8d98729-23
0.699
NIM-NMI-8bb27a2b-10
0.689
NIM-NMI-8bb27a2b-3
0.674
NIM-NMI-8bb27a2b-13
0.674
ERI-UCB-fbdd3ea1-10
0.670
LON-WEI-babf2c61-10
0.660
ERI-UCB-fbdd3ea1-7
0.652
NIM-NMI-8bb27a2b-14
0.646
NIM-NMI-8bb27a2b-6
0.644
ERI-UCB-fbdd3ea1-6
0.637
LON-WEI-b8d98729-46
0.632
ERI-UCB-fbdd3ea1-5
0.624
NIM-NMI-8bb27a2b-1
0.624
LON-WEI-b8d98729-15
0.619
LON-WEI-b8d98729-43
0.608
ERI-UCB-fbdd3ea1-28
0.606
ERI-UCB-fbdd3ea1-8
0.604
NIM-NMI-8bb27a2b-8
0.602
NIM-NMI-8bb27a2b-7
0.598
NIM-NMI-8bb27a2b-18
0.591
NIM-NMI-8bb27a2b-9
0.586
ERI-UCB-fbdd3ea1-32
0.535
JAN-GHE-d851b096-7
0.520
ERI-UCB-fbdd3ea1-24
0.511
ERI-UCB-fbdd3ea1-26
0.511
ERI-UCB-fbdd3ea1-33
0.511
ALP-POS-88a7a97e-32
0.510
ERI-UCB-fbdd3ea1-31
0.505
LON-WEI-adc59df6-2
0.500
ERI-UCB-fbdd3ea1-30
0.500
DAR-DIA-2b784ede-31
0.495
LON-WEI-adc59df6-7
0.490
LON-WEI-babf2c61-13
0.486
LON-WEI-babf2c61-12
0.481
DAR-DIA-2b784ede-35
0.476
LON-WEI-babf2c61-11
0.472
NIM-NMI-8bb27a2b-19
0.469
LON-WEI-adc59df6-30
0.468
NIM-NMI-8bb27a2b-23
0.465
ERI-UCB-fbdd3ea1-29
0.464
ERI-UCB-fbdd3ea1-25
0.458
LON-WEI-babf2c61-14
0.455
ALP-POS-95f71980-16
0.455
ERI-UCB-fbdd3ea1-34
0.454
LON-WEI-adc59df6-26
0.440
ERI-UCB-fbdd3ea1-12
0.436
LON-WEI-adc59df6-29
0.434
LON-WEI-adc59df6-31
0.434
LON-WEI-adc59df6-73
0.434
LON-WEI-adc59df6-27
0.431
LON-WEI-adc59df6-21
0.427
LON-WEI-adc59df6-17
0.426
LON-WEI-adc59df6-3
0.426
LON-WEI-adc59df6-81
0.423
LON-WEI-adc59df6-28
0.422
DAR-DIA-2b784ede-32
0.422
DAR-DIA-2b784ede-33
0.420
ERI-UCB-fbdd3ea1-16
0.417
LON-POS-586a7c45-1
0.417
PAU-WEI-5b8d5051-1
0.417
LON-WEI-adc59df6-47
0.417
LON-WEI-8f408cad-8
0.417
LON-WEI-adc59df6-32
0.417
LON-WEI-adc59df6-101
0.416
ERI-UCB-fbdd3ea1-13
0.416
ERI-UCB-fbdd3ea1-15
0.416
LON-WEI-adc59df6-44
0.414
LON-WEI-adc59df6-10
0.413
LON-WEI-adc59df6-40
0.413
LON-WEI-adc59df6-36
0.413
DAR-DIA-2b784ede-36
0.412
ERI-UCB-fbdd3ea1-27
0.411
DAR-DIA-2b784ede-34
0.411
ERI-UCB-fbdd3ea1-11
0.410
ALP-POS-88a7a97e-33
0.410
NIM-NMI-8bb27a2b-16
0.408
LON-WEI-adc59df6-20
0.406
LON-WEI-adc59df6-70
0.404
ALP-POS-02c6a514-53
0.404
LON-WEI-adc59df6-19
0.404
LON-WEI-adc59df6-23
0.402
LON-WEI-adc59df6-25
0.400
ALP-POS-88a7a97e-17
0.400
ALP-POS-88a7a97e-44
0.400
LON-WEI-d1c9908a-10
0.398
ALP-POS-88a7a97e-38
0.398
LON-WEI-adc59df6-22
0.398
NIM-NMI-8bb27a2b-24
0.398
LON-WEI-8f408cad-9
0.398
LON-WEI-adc59df6-87
0.396
LON-WEI-adc59df6-39
0.396
JAN-GHE-d851b096-8
0.396
LON-WEI-adc59df6-16
0.394
ERI-UCB-fbdd3ea1-17
0.394
LON-WEI-adc59df6-80
0.394