Molecular Properties | |
SMILES: | O=C1CC(Oc2cccc(N3CCN(C(=O)c4cc(=O)[nH]c5ccccc45)CC3)c2)N1 |
MW: | 418.16 |
Fraction sp3: | 0.26 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 94.74 |
cLogP: | 1.72 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
betalactam
b-lactam
MAR-UCB-f313ec4d-5
0.723
BEN-DND-7e92b6ca-12
0.723
ERI-UCB-a0b0dbcb-2
0.647
BEN-DND-7e92b6ca-15
0.640
ERI-UCB-a0b0dbcb-3
0.625
ERI-UCB-a0b0dbcb-4
0.618
EDJ-MED-78f964c8-1
0.614
MAT-POS-916a2c5a-4
0.614
BEN-DND-7e92b6ca-11
0.602
KRI-MAR-d2e3ef86-13
0.602
BEN-DND-7e92b6ca-14
0.581
BEN-DND-7e92b6ca-13
0.567
KRI-MAR-d2e3ef86-7
0.543
BEN-DND-7e92b6ca-16
0.539
ERI-UCB-a0b0dbcb-1
0.531
EDJ-MED-d1cd9639-1
0.531
BEN-DND-7e92b6ca-6
0.506
ERI-UCB-a0b0dbcb-11
0.495
NAU-LAT-56d5284e-5
0.479
KRI-MAR-d2e3ef86-5
0.473
BEN-DND-7e92b6ca-10
0.473
ERI-UCB-ce40166b-13
0.471
KRI-MAR-d2e3ef86-6
0.465
NAU-LAT-56d5284e-2
0.464
BEN-DND-7e92b6ca-7
0.463
NAU-LAT-56d5284e-3
0.460
MAT-POS-54c4bf04-4
0.455
MAT-POS-916a2c5a-3
0.455
KRI-MAR-d2e3ef86-4
0.455
ERI-UCB-a0b0dbcb-12
0.455
ERI-UCB-a0b0dbcb-13
0.451
ERI-UCB-a0b0dbcb-14
0.450
ALP-POS-3fc1724e-3
0.444
ERI-UCB-a0b0dbcb-6
0.441
ERI-UCB-d6de1f3c-1
0.440
ERI-UCB-a0b0dbcb-9
0.439
ERI-UCB-a0b0dbcb-5
0.438
DAR-DIA-53551c05-15
0.436
JAN-GHE-82a280f8-1
0.436
BEN-DND-7e92b6ca-9
0.434
ERI-UCB-a0b0dbcb-8
0.431
NAU-LAT-56d5284e-1
0.424
ERI-UCB-d6de1f3c-8
0.423
ERI-UCB-ce40166b-17
0.422
ALP-POS-3fc1724e-2
0.422
ALP-POS-3fc1724e-4
0.422
VLA-UCB-eb340134-4
0.416
NAU-LAT-56d5284e-8
0.412
NAU-LAT-56d5284e-4
0.408
MAK-UNK-df1a028e-3
0.400
ERI-UCB-ce40166b-14
0.400
VLA-UCB-eb340134-1
0.390
ERI-UCB-a0b0dbcb-10
0.387
ERI-UCB-d6de1f3c-3
0.385
VLA-UCB-eb340134-3
0.383
ERI-UCB-a0b0dbcb-7
0.382
ERI-UCB-d6de1f3c-4
0.381
MAT-POS-3b536971-2
0.381
NAU-LAT-56d5284e-7
0.379
NAU-LAT-56d5284e-6
0.368
MAR-UCB-d1255a91-2
0.366
KRI-MAR-d2e3ef86-15
0.365
ERI-UCB-ce40166b-18
0.362
DAR-DIA-8e329c92-10
0.362
MAT-POS-3b92565d-6
0.360
VLA-UCB-eb340134-2
0.358
MAR-UCB-d1255a91-1
0.357
MAT-POS-590ac91e-65
0.355
MAK-UNK-df1a028e-2
0.355
DAR-DIA-53551c05-22
0.354
KRI-MAR-d2e3ef86-12
0.343
DAR-DIA-53551c05-16
0.339
MAT-UCB-70f7c0f7-4
0.336
MAT-POS-590ac91e-57
0.333
JAN-GHE-82a280f8-3
0.333
DAR-DIA-53551c05-20
0.333
MAT-POS-450cb4f9-2
0.330
UNK-UNK-2ede4078-86
0.330
MAT-POS-54c4bf04-3
0.327
BEN-DND-7e92b6ca-5
0.327
UNK-UNK-2ede4078-42
0.324
MAT-UCB-70f7c0f7-3
0.321
ADA-UCB-b1b30a00-2
0.321
RAL-MED-2de63afb-10
0.320
MAT-POS-590ac91e-49
0.319
DAR-DIA-53551c05-17
0.319
MAT-POS-590ac91e-61
0.316
DAR-DIA-8e329c92-5
0.316
RAL-MED-2de63afb-9
0.316
RAL-MED-2de63afb-11
0.316
DAR-DIA-8e329c92-4
0.315
MAT-POS-590ac91e-70
0.315
NAU-LAT-a5c7d7cb-7
0.315
BEN-DND-7e92b6ca-3
0.314
EDJ-MED-d1cd9639-2
0.312
MAT-POS-590ac91e-58
0.312
MAT-POS-54c4bf04-1
0.312
DAR-DIA-8e329c92-9
0.311
ERI-UCB-ce40166b-1
0.310
DAR-DIA-1a77c53a-1
0.310