Molecular Properties | |
SMILES: | CCOC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O |
MW: | 502.91 |
Fraction sp3: | 0.38 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 75.63 |
cLogP: | 2.21 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8444843744 |
iodine
Carboxylic acid esters
Filter9_metal
aliphatic ester, not lactones
aryl iodide
unacceptable atoms
Ester
Long aliphatic chain
MAR-TRE-e86a56b5-49
0.608
MAR-TRE-e86a56b5-79
0.519
MAR-TRE-e86a56b5-86
0.453
MAR-TRE-4f781e27-24
0.418
MAR-TRE-e86a56b5-34
0.391
MAR-TRE-87acfbcc-59
0.366
MAR-TRE-e86a56b5-90
0.361
MAR-TRE-e86a56b5-83
0.355
MAR-TRE-e86a56b5-58
0.350
MAR-TRE-fffca54f-96
0.333
MAR-TRE-4f39ef4a-32
0.333
MAR-TRE-e86a56b5-63
0.333
MAR-TRE-e86a56b5-64
0.297
MAR-TRE-e86a56b5-54
0.296
AAR-POS-d2a4d1df-16
0.292
VOL-CHA-d666e5ae-2
0.289
MAR-TRE-e86a56b5-88
0.286
VOL-CHA-d666e5ae-1
0.282
NIC-BIO-a68395b7-1
0.275
MAR-TRE-a78003aa-96
0.274
MAR-TRE-e86a56b5-55
0.270
TRY-UNI-9f475305-11
0.269
NIC-BIO-a68395b7-3
0.267
NIC-BIO-a68395b7-5
0.267
NIC-BIO-7d400292-1
0.266
NIC-BIO-a68395b7-4
0.266
MAR-TRE-85681e92-78
0.263
MAR-TRE-e86a56b5-56
0.258
MAR-TRE-e86a56b5-62
0.258
NIC-BIO-a68395b7-2
0.256
TRY-UNI-9f475305-10
0.256
MAR-TRE-423310b6-88
0.254
MAR-TRE-e86a56b5-73
0.253
VOL-CHA-d666e5ae-3
0.253
DRR-SHR-2ae5ab8c-4
0.253
VOL-CHA-d666e5ae-4
0.253
NIC-BIO-7d400292-4
0.253
MAR-TRE-e86a56b5-47
0.250
MAR-TRE-423310b6-21
0.250
MAR-TRE-87acfbcc-97
0.250
NIM-UNI-ed9fc491-2
0.247
NIC-BIO-7d400292-2
0.247
MAR-TRE-e86a56b5-32
0.246
MAK-UNK-a7992eb3-27
0.244
KEI-TRE-fa9ada3e-12
0.244
MAR-TRE-ebcc4ad6-33
0.244
VOL-CHA-d666e5ae-5
0.240
MAR-TRE-e86a56b5-81
0.239
MAR-TRE-e86a56b5-31
0.239
MAR-TRE-e86a56b5-45
0.239
MAK-UNK-f983951f-22
0.239
DRR-SHR-2ae5ab8c-9
0.238
MAR-TRE-66ac689e-84
0.237
DRR-SHR-2ae5ab8c-5
0.237
MAR-TRE-a78003aa-63
0.237
NIM-UNI-ed9fc491-1
0.235
MAR-TRE-d3c2bf0e-80
0.234
MAR-TRE-423310b6-23
0.233
MAR-TRE-85681e92-51
0.233
NIC-BIO-7d400292-3
0.233
DRR-SHR-2ae5ab8c-3
0.232
SAL-INS-68b48d12-4
0.230
MAK-UNK-a7992eb3-28
0.230
MAR-TRE-e86a56b5-98
0.229
MAR-TRE-4f39ef4a-30
0.228
MAR-TRE-4f39ef4a-82
0.228
DRR-SHR-2ae5ab8c-10
0.226
MAR-TRE-8190bb11-70
0.226
MAR-TRE-c317dd82-21
0.225
MAR-TRE-e82e6c98-13
0.225
SAL-INS-68b48d12-12
0.225
MAR-TRE-e86a56b5-46
0.224
MAR-TRE-e82e6c98-72
0.224
MAR-TRE-799db12b-78
0.224
MAK-UNK-a7992eb3-29
0.222
MAR-TRE-f5c2d31c-77
0.222
SAL-INS-68b48d12-2
0.221
DRR-SHR-2ae5ab8c-8
0.221
AAR-POS-d2a4d1df-43
0.221
NIC-BIO-3276ca7f-3
0.220
MAR-TRE-e86a56b5-69
0.219
SAL-INS-a5f8a8b9-2
0.219
NIM-UNI-ed9fc491-3
0.217
ANT-LOU-17aa1493-3
0.217
NIC-BIO-b40446ce-1
0.217
GER-UNI-9e096ee1-1
0.216
MAK-UNK-a7992eb3-11
0.216
MAR-TRE-a78003aa-13
0.215
MAT-POS-b5746674-65
0.215
MAR-UCB-195bc32d-20
0.215
MAR-TRE-4f781e27-40
0.215
MAR-TRE-85681e92-35
0.214
MAR-TRE-e86a56b5-52
0.214
MAR-TRE-e86a56b5-97
0.214
MAR-TRE-87acfbcc-13
0.214
ALE-UNK-fca05062-5
0.214
MAR-TRE-aca67d11-15
0.214
MAR-TRE-4f39ef4a-69
0.213
MAR-TRE-85681e92-37
0.213
JOH-MSK-ec639444-3
0.213