Molecular Properties | |
SMILES: | COC(=O)[C@@H](Cc1ccc(O)cc1I)NC(C)=O |
MW: | 363.0 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 75.63 |
cLogP: | 1.22 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
iodine
Filter9_metal
aryl iodide
unacceptable atoms
Ester
Long aliphatic chain
MAR-TRE-e86a56b5-83
0.417
MAR-TRE-e86a56b5-9
0.391
MAR-TRE-e86a56b5-58
0.367
MAR-TRE-e86a56b5-55
0.357
MAR-TRE-e86a56b5-49
0.339
MAR-TRE-e86a56b5-79
0.333
MAR-TRE-fffca54f-96
0.328
MAR-TRE-e86a56b5-63
0.328
MAR-TRE-e86a56b5-73
0.319
MAR-TRE-e86a56b5-64
0.292
MAR-TRE-4f781e27-26
0.291
MAR-TRE-c317dd82-38
0.287
VOL-CHA-d666e5ae-2
0.286
MAK-UNK-c44f4be0-2
0.284
TRY-UNI-9f475305-11
0.282
VOL-CHA-d666e5ae-3
0.282
MAR-TRE-85681e92-51
0.282
NIC-BIO-a68395b7-4
0.278
VOL-CHA-d666e5ae-1
0.278
JOH-MSK-a63bdd1d-4
0.274
MAR-UCB-195bc32d-16
0.274
MAR-TRE-e86a56b5-90
0.273
MAR-TRE-e86a56b5-56
0.273
MAR-TRE-4f781e27-69
0.271
AAR-POS-d2a4d1df-16
0.270
VOL-CHA-d666e5ae-5
0.270
TRY-UNI-9f475305-10
0.268
NIC-BIO-a68395b7-3
0.263
NIC-BIO-a68395b7-5
0.263
MAR-TRE-799db12b-12
0.261
MAR-TRE-e86a56b5-32
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MAR-TRE-4f781e27-27
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MAR-TRE-e86a56b5-86
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MAR-TRE-e86a56b5-50
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MAR-TRE-e86a56b5-54
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MAR-TRE-4f39ef4a-82
0.256
NIC-BIO-a68395b7-1
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MAR-TRE-e86a56b5-62
0.254
MAR-TRE-e86a56b5-81
0.254
NIC-BIO-a68395b7-2
0.253
MAR-TRE-8190bb11-70
0.253
VOL-CHA-d666e5ae-4
0.250
ALE-ACE-2610ee4d-1
0.247
MAR-UCB-195bc32d-21
0.247
JOH-MSK-35a8745a-1
0.247
MAR-UCB-195bc32d-4
0.247
MAR-TRE-e86a56b5-47
0.246
MAR-TRE-e86a56b5-52
0.246
NIC-BIO-3276ca7f-3
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NIM-UNI-ed9fc491-2
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MAR-TRE-e86a56b5-98
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MAR-TRE-e86a56b5-88
0.242
MAR-TRE-a9136c7b-22
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MAR-TRE-4f781e27-5
0.242
MAR-TRE-4f39ef4a-52
0.241
NJA-MAN-b9fb953f-5
0.240
MAR-TRE-e86a56b5-46
0.237
MAR-TRE-e86a56b5-31
0.236
NIC-BIO-3276ca7f-7
0.235
MAR-TRE-85681e92-45
0.235
MAR-TRE-e86a56b5-45
0.235
MAR-TRE-e86a56b5-99
0.235
FAR-UNI-a04c1544-1
0.235
MAR-TRE-2fd8122f-79
0.234
MAR-TRE-e86a56b5-69
0.233
NIC-BIO-3276ca7f-2
0.233
NIM-UNI-ed9fc491-1
0.233
NIC-BIO-7d400292-1
0.232
SAL-INS-68b48d12-2
0.232
MAR-TRE-e86a56b5-85
0.231
MAR-TRE-e86a56b5-94
0.231
NIC-BIO-7d400292-3
0.230
SAL-INS-a5f8a8b9-2
0.229
DAV-CRI-25b90884-1
0.229
NIC-BIO-7d400292-2
0.229
NIC-BIO-b40446ce-1
0.228
MAR-UCB-195bc32d-20
0.228
MAR-TRE-e86a56b5-36
0.228
SAL-INS-68b48d12-4
0.227
AMD-UAU-3d234461-2
0.227
MAR-TRE-be9ff7d2-10
0.227
JOH-MSK-ec639444-3
0.227
MAR-TRE-a78003aa-67
0.227
JOH-MEM-5e386bbd-8
0.225
SAL-INS-68b48d12-8
0.224
SAN-PRS-c955de36-1
0.224
MAR-TRE-aca67d11-25
0.224
NIC-BIO-3276ca7f-6
0.223
MAK-UNK-c44f4be0-7
0.223
NIC-BIO-b40446ce-2
0.223
NIC-BIO-7d400292-4
0.222
SAL-INS-68b48d12-12
0.222
MAR-TRE-e86a56b5-24
0.221
MAR-TRE-74c6519b-79
0.220
MAR-TRE-9c797165-41
0.220
MAR-TRE-66ac689e-84
0.220
MAR-TRE-e86a56b5-41
0.220
AAR-POS-d2a4d1df-43
0.217
MAK-UNK-f983951f-22
0.217
LIZ-THE-d3ff4653-2
0.217