Molecular Properties | |
SMILES: | COc1cccc([C@H](CNC(=O)C(=O)Nc2cccnc2)OC)c1 |
MW: | 329.14 |
Fraction sp3: | 0.24 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 89.55 |
cLogP: | 1.53 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alpha_dicarbonyl
diketo group
α-Diketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Long aliphatic chain
Oxalyl
MAR-TRE-2fd8122f-97
0.494
MAR-TRE-7f7bb9f0-89
0.457
MAR-TRE-d0525fbf-97
0.429
MAR-TRE-3e4e6814-56
0.415
KEI-TRE-d5e2018a-34
0.404
MAR-TRE-7f7bb9f0-33
0.402
MAR-TRE-67513f76-55
0.398
MAR-TRE-b77b7921-88
0.391
MAK-UNK-ca11b4f7-3
0.391
MAR-TRE-9c797165-26
0.391
MAR-TRE-4f781e27-20
0.382
MAR-TRE-7f7bb9f0-90
0.381
MAR-TRE-7f7bb9f0-16
0.379
KEI-TRE-d5e2018a-27
0.379
MAR-TRE-3e4e6814-79
0.376
MAR-TRE-3e4e6814-6
0.374
ADA-UNI-f8e79267-4
0.372
MAR-TRE-7f7bb9f0-6
0.370
WIL-UNI-1faa9b10-8
0.367
MAR-TRE-04c86cea-76
0.362
MAR-TRE-66ac689e-98
0.360
ADA-UNI-f8e79267-10
0.359
AGN-NEW-891393a6-1
0.349
KEI-TRE-d5e2018a-92
0.348
MAR-TRE-b77b7921-34
0.347
JOH-IMS-62aeb97d-5
0.347
KEI-TRE-d5e2018a-64
0.347
MAR-TRE-799db12b-87
0.344
MAR-TRE-2fd8122f-42
0.344
KEI-TRE-d5e2018a-80
0.344
MAR-TRE-3e4e6814-8
0.343
DRE-WAB-ae4a693c-1
0.341
PET-SGC-d0156db4-1
0.341
BEN-DND-362d364a-12
0.341
PET-SGC-b0f8bd49-1
0.341
MAR-TRE-d0525fbf-64
0.341
MAR-TRE-b77b7921-85
0.341
ADA-UNI-f8e79267-1
0.341
MAR-TRE-67513f76-81
0.338
ALE-HEI-f28a35b5-15
0.338
AUS-ARG-7cfdce8f-11
0.338
MED-UNK-e6e8ef8a-3
0.337
BAR-COM-0f94fc3d-19
0.337
MAR-TRE-a9136c7b-78
0.337
ADA-UNI-f8e79267-11
0.337
ADA-UNI-f8e79267-5
0.333
MAR-TRE-3e4e6814-50
0.333
MAR-TRE-74c6519b-19
0.333
MAR-TRE-7f7bb9f0-49
0.333
SAN-PRS-52b81272-3
0.333
KEI-TRE-d5e2018a-67
0.333
ADA-UNI-f8e79267-7
0.330
MAR-TRE-2fd8122f-50
0.330
TAM-UNI-c140e31a-10
0.330
KEI-TRE-d5e2018a-14
0.330
MAR-TRE-9c797165-52
0.330
MAR-TRE-67513f76-93
0.329
MAR-TRE-2fd8122f-79
0.329
MAK-UNK-ca11b4f7-1
0.329
MAR-TRE-2fd8122f-87
0.327
KEI-TRE-d5e2018a-93
0.327
MAR-TRE-9d18ae8c-19
0.326
KEI-TRE-d5e2018a-54
0.326
MAR-TRE-92684b97-77
0.326
WIL-UNI-5578df48-22
0.326
MED-UNK-e6e8ef8a-1
0.325
DAR-DIA-842b4336-2
0.325
KEI-TRE-d5e2018a-49
0.323
MAR-TRE-a9136c7b-5
0.323
MAR-TRE-67513f76-92
0.323
RAL-MED-9a5eb9cb-7
0.322
MAR-TRE-66ac689e-97
0.322
FRA-FAC-9ed5a63a-2
0.321
MED-UNK-e6e8ef8a-2
0.321
WAR-XCH-eb7b662f-6
0.321
MAR-TRE-d0525fbf-55
0.320
ADA-UNI-f8e79267-8
0.320
MAR-TRE-9c797165-57
0.319
SAD-SAT-689b7d5a-4
0.318
MAR-TRE-66ac689e-93
0.318
MAR-TRE-2fd8122f-64
0.316
MAR-TRE-2fd8122f-73
0.316
KEI-TRE-d5e2018a-84
0.316
KEI-TRE-d5e2018a-25
0.315
KEI-TRE-d5e2018a-29
0.315
KEI-TRE-d5e2018a-69
0.315
ADA-UNI-f8e79267-2
0.315
MAK-UNK-ca11b4f7-2
0.315
KEI-TRE-d5e2018a-72
0.315
AAR-POS-d2a4d1df-13
0.313
ALE-HEI-f28a35b5-9
0.313
FRA-FAC-9ed5a63a-1
0.313
JOH-IMS-62aeb97d-2
0.313
MAK-UNK-c749d764-17
0.313
SAD-SAT-135344c3-8
0.313
MAR-TRE-74c6519b-56
0.313
KEI-TRE-d5e2018a-88
0.313
WAR-XCH-eb7b662f-3
0.312
SAD-SAT-24589cd1-4
0.312
LON-WEI-b8d98729-37
0.312