Molecular Properties | |
SMILES: | O=C(O)C(C(O)c1ccccc1)n1ccn(C(C(=O)O)C(O)c2ccccc2)c1=[Au+]Cl |
MW: | 628.07 |
Fraction sp3: | 0.19 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 8 |
TPSA: | 124.92 |
cLogP: | 2.78 |
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-40
0.521
MAR-TRE-4f39ef4a-63
0.424
MAR-TRE-d3c2bf0e-33
0.418
MAR-TRE-d3c2bf0e-11
0.400
MAR-TRE-d3c2bf0e-44
0.385
MAR-TRE-d3c2bf0e-46
0.382
MAR-TRE-d3c2bf0e-50
0.382
MAR-TRE-d3c2bf0e-22
0.377
MAR-TRE-d3c2bf0e-25
0.373
MAR-TRE-d3c2bf0e-26
0.370
MAR-TRE-d3c2bf0e-28
0.357
MAR-TRE-d3c2bf0e-45
0.351
MAR-TRE-d3c2bf0e-5
0.328
MAR-TRE-d3c2bf0e-14
0.327
MAR-TRE-d3c2bf0e-43
0.321
MAR-TRE-4f39ef4a-66
0.308
MAR-TRE-d3c2bf0e-74
0.305
MAR-TRE-d3c2bf0e-71
0.304
MAR-TRE-85681e92-49
0.297
HUN-WAB-3eeb4ea3-1
0.297
HUN-WAB-5047113b-1
0.297
MAR-TRE-d3c2bf0e-12
0.294
MAR-TRE-4f39ef4a-5
0.291
MAR-TRE-d3c2bf0e-80
0.288
MAR-TRE-d3c2bf0e-6
0.288
SIM-SYN-f15aaa3a-1
0.286
MAR-TRE-87acfbcc-50
0.284
MAR-TRE-d3c2bf0e-60
0.279
MAR-TRE-4f39ef4a-11
0.278
MAR-TRE-4f39ef4a-10
0.274
MAR-TRE-4f39ef4a-35
0.271
MAR-TRE-4f39ef4a-40
0.271
GIA-UNK-7337c2f3-8
0.270
MAR-TRE-4f39ef4a-59
0.269
MAR-TRE-4f39ef4a-89
0.269
MAR-TRE-4f39ef4a-78
0.269
MAR-TRE-d3c2bf0e-9
0.268
MAR-TRE-4f39ef4a-48
0.268
MAR-TRE-4f39ef4a-44
0.268
MAK-UNK-6ca90168-12
0.266
MAR-TRE-d3c2bf0e-18
0.264
MAR-TRE-36bf7dba-30
0.264
MAR-TRE-4f39ef4a-61
0.261
MAR-TRE-4f39ef4a-86
0.261
MAR-TRE-4f39ef4a-21
0.260
GIA-UNK-7337c2f3-3
0.260
GIA-UNK-4de5abb1-1
0.260
MAR-TRE-d3c2bf0e-37
0.259
MAR-TRE-d3c2bf0e-35
0.259
MAR-TRE-4f39ef4a-62
0.257
MAR-TRE-d3c2bf0e-78
0.255
MAR-TRE-d3c2bf0e-61
0.254
MAR-TRE-4f39ef4a-32
0.254
MAR-TRE-4f39ef4a-30
0.253
MAR-TRE-4f39ef4a-13
0.253
MAR-TRE-4f39ef4a-54
0.250
MAR-TRE-d3c2bf0e-10
0.250
MAR-TRE-4f39ef4a-9
0.250
MAR-TRE-4f39ef4a-24
0.250
MAR-TRE-4f39ef4a-29
0.250
GIA-UNK-7337c2f3-1
0.250
VLA-UNK-b5cf542b-1
0.250
MAR-TRE-4f39ef4a-14
0.250
MAR-TRE-87acfbcc-35
0.250
MAR-TRE-4f39ef4a-67
0.247
GIA-UNK-7337c2f3-4
0.247
GIA-UNK-7337c2f3-7
0.247
SEL-UNI-cd366922-5
0.247
MAR-TRE-4f39ef4a-68
0.247
GIA-UNK-c4371e97-2
0.246
MAR-TRE-6a44bbf2-92
0.246
MAR-TRE-d3c2bf0e-52
0.246
HUN-WAB-7263dfed-1
0.246
GIA-UNK-7337c2f3-6
0.243
MAR-TRE-4f39ef4a-90
0.243
GIA-UNK-7337c2f3-10
0.243
GIA-UNK-20b63697-7
0.243
MAR-TRE-4f39ef4a-88
0.243
MAR-TRE-d3c2bf0e-4
0.242
MAR-TRE-d3c2bf0e-59
0.242
MAR-TRE-d3c2bf0e-20
0.242
GIA-UNK-7337c2f3-2
0.240
DAR-DIA-3e9bbd81-12
0.240
MAR-TRE-aca67d11-10
0.239
WIL-LEE-23e8b574-5
0.239
MAR-TRE-4f39ef4a-69
0.239
BEN-DND-03406596-4
0.239
BEN-DND-03406596-12
0.239
BEN-DND-03406596-11
0.239
WAR-XCH-bdd24732-1
0.239
BEN-DND-93268d01-1
0.239
MAR-TRE-d3c2bf0e-8
0.238
GIA-UNK-7337c2f3-15
0.237
MAR-TRE-d3c2bf0e-65
0.237
GIA-UNK-7337c2f3-5
0.237
GIA-UNK-7337c2f3-12
0.237
GIA-UNK-7337c2f3-9
0.237
MAK-UNK-df1a028e-9
0.236
MAK-UNK-6ca90168-11
0.235
TAT-ENA-80bfd3e5-40
0.235