Molecular Properties | |
SMILES: | O=C(O)C(CCc1ccccc1)n1ccn(C(CCc2ccccc2)C(=O)O)c1=[Au+]Cl |
MW: | 624.11 |
Fraction sp3: | 0.26 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 10 |
TPSA: | 84.46 |
cLogP: | 4.57 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
Halogen-bonded heteroatoms
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
too many COOH groups (>1)
unacceptable atoms
Undesirable_Elements_Salts
MAR-TRE-d3c2bf0e-26
0.551
MAR-TRE-d3c2bf0e-44
0.542
MAR-TRE-d3c2bf0e-22
0.500
MAR-TRE-d3c2bf0e-46
0.500
MAR-TRE-d3c2bf0e-45
0.491
MAR-TRE-d3c2bf0e-28
0.472
MAR-TRE-d3c2bf0e-14
0.415
MAR-TRE-4f39ef4a-89
0.403
MAR-TRE-d3c2bf0e-39
0.400
MAR-TRE-d3c2bf0e-74
0.386
MAR-TRE-4f39ef4a-62
0.385
MAR-TRE-d3c2bf0e-12
0.385
MAR-TRE-4f39ef4a-78
0.381
MAR-TRE-4f39ef4a-10
0.377
MAR-TRE-4f39ef4a-86
0.369
MAR-TRE-d3c2bf0e-40
0.364
MAR-TRE-4f39ef4a-21
0.362
MAR-TRE-d3c2bf0e-25
0.358
MAR-TRE-4f39ef4a-40
0.358
MAR-TRE-d3c2bf0e-33
0.356
MAR-TRE-4f39ef4a-44
0.353
MAR-TRE-4f39ef4a-5
0.351
MAR-TRE-4f39ef4a-68
0.348
MAR-TRE-4f39ef4a-67
0.348
MAK-UNK-af83ef51-2
0.338
MAR-TRE-4f39ef4a-32
0.338
MAR-TRE-4f39ef4a-30
0.333
MAR-TRE-4f39ef4a-13
0.333
MAR-TRE-d3c2bf0e-43
0.333
MAR-TRE-4f39ef4a-29
0.329
MAR-TRE-4f39ef4a-24
0.329
MAK-UNK-10dfa458-39
0.329
MAR-TRE-4f39ef4a-61
0.328
MAR-TRE-d3c2bf0e-50
0.322
MAR-TRE-d3c2bf0e-37
0.321
MAK-UNK-10dfa458-9
0.319
MAR-TRE-4f39ef4a-35
0.319
NEL-UNI-1464a899-4
0.317
AHN-SAT-de2502ba-1
0.315
MAR-TRE-4f39ef4a-54
0.314
MAR-TRE-4f39ef4a-48
0.314
MAK-UNK-df1a028e-4
0.307
MAR-TRE-4f39ef4a-11
0.306
PAU-WEI-b9b69149-1
0.304
MAR-TRE-d3c2bf0e-80
0.300
ANT-DIA-b7f58f21-4
0.298
MAR-TRE-4f39ef4a-63
0.297
MAR-TRE-d3c2bf0e-71
0.293
MAR-TRE-4f39ef4a-50
0.293
MAR-TRE-4f39ef4a-51
0.293
MAR-TRE-4f39ef4a-6
0.292
MAR-TRE-9d18ae8c-50
0.291
MAR-TRE-d3c2bf0e-60
0.290
MAR-TRE-4f39ef4a-9
0.289
MAR-TRE-4f39ef4a-31
0.289
MAR-TRE-4f39ef4a-57
0.289
MAR-TRE-d3c2bf0e-61
0.288
MAR-TRE-4f39ef4a-90
0.288
MAR-TRE-4f39ef4a-26
0.286
PAU-WEI-b9b69149-4
0.282
JAY-JBL-db550ec5-2
0.281
MAR-TRE-4f39ef4a-52
0.280
MAR-TRE-4f39ef4a-66
0.279
MAR-TRE-4f39ef4a-59
0.279
MAK-UNK-ec98eaf6-49
0.279
MAR-TRE-4f39ef4a-34
0.279
BAR-COM-0f94fc3d-4
0.279
MAR-TRE-d3c2bf0e-62
0.277
MAR-TRE-d3c2bf0e-59
0.274
ALE-UNK-fca05062-4
0.273
MAR-TRE-d3c2bf0e-3
0.273
MAK-UNK-15efde89-1
0.271
MAR-TRE-4f39ef4a-88
0.271
MAR-TRE-d3c2bf0e-65
0.271
DAV-UNI-bdcebb58-1
0.271
AAR-POS-fca48359-3
0.271
MAR-TRE-d3c2bf0e-8
0.270
MAR-TRE-d3c2bf0e-78
0.269
MAR-TRE-4f39ef4a-23
0.268
MAR-SOS-82e3a7c7-11
0.266
MAR-SOS-c7881798-1
0.266
MAR-TRE-d3c2bf0e-56
0.266
MAR-LAB-efb042c5-6
0.265
DAV-UNI-bdcebb58-4
0.264
MAK-UNK-f983951f-22
0.262
SAD-SAT-1f400d17-1
0.262
GIA-UNK-5ec6c2b8-3
0.262
MAR-TRE-d3c2bf0e-42
0.262
MAK-UNK-ec98eaf6-51
0.261
FRA-BIO-8bf1eac9-4
0.258
ANT-OPE-7b1b1664-1
0.258
MAR-TRE-4f39ef4a-25
0.256
MAR-TRE-74c6519b-100
0.256
UNK-CYC-68f84b31-3
0.255
MAR-TRE-d3c2bf0e-18
0.255
JAY-JBL-db550ec5-1
0.254
AAR-POS-d2a4d1df-1
0.254
MAK-UNK-27459e11-4
0.254
DRA-CSI-47e38074-2
0.254
MAR-TRE-d3c2bf0e-4
0.254