Molecular Properties | |
SMILES: | O=C(O)c1ccc(Cn2ccn(Cc3ccc(C(=O)O)cc3)c2=[Au+]Cl)cc1 |
MW: | 568.05 |
Fraction sp3: | 0.11 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 84.46 |
cLogP: | 3.55 |
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-70
0.565
MAR-TRE-d3c2bf0e-66
0.446
MAR-TRE-d3c2bf0e-69
0.444
MAR-TRE-d3c2bf0e-31
0.431
MAR-TRE-d3c2bf0e-55
0.423
MAR-TRE-d3c2bf0e-37
0.400
MAR-TRE-d3c2bf0e-27
0.397
MAR-TRE-d3c2bf0e-57
0.377
MAR-TRE-d3c2bf0e-29
0.375
MAR-TRE-d3c2bf0e-41
0.365
MAR-TRE-d3c2bf0e-79
0.364
MAR-TRE-d3c2bf0e-65
0.360
MAR-TRE-d3c2bf0e-73
0.358
MAR-TRE-d3c2bf0e-75
0.352
MAR-TRE-d3c2bf0e-2
0.350
MAR-TRE-d3c2bf0e-18
0.348
MAR-TRE-d3c2bf0e-13
0.345
MAR-TRE-d3c2bf0e-63
0.340
MAR-TRE-d3c2bf0e-52
0.340
MAR-TRE-d3c2bf0e-68
0.339
MAR-TRE-d3c2bf0e-3
0.328
MAR-TRE-d3c2bf0e-76
0.327
MAR-TRE-4f39ef4a-55
0.324
MAR-TRE-4f39ef4a-41
0.318
MAR-TRE-d3c2bf0e-42
0.316
MAR-TRE-d3c2bf0e-46
0.315
MAR-TRE-d3c2bf0e-47
0.309
MAR-TRE-d3c2bf0e-22
0.308
MAR-TRE-4f39ef4a-53
0.305
MAR-TRE-d3c2bf0e-8
0.304
GIA-UNK-a33ae3bd-1
0.302
MAR-TRE-d3c2bf0e-43
0.302
MAR-TRE-d3c2bf0e-26
0.302
MAR-TRE-d3c2bf0e-77
0.302
MAR-TRE-d3c2bf0e-16
0.302
MAR-TRE-d3c2bf0e-25
0.300
MAR-TRE-4f39ef4a-27
0.299
MAR-TRE-4f39ef4a-25
0.297
MAR-TRE-4f39ef4a-23
0.297
MAR-TRE-d3c2bf0e-36
0.296
MAR-TRE-d3c2bf0e-15
0.296
MAR-TRE-74c6519b-23
0.296
MAR-LAB-efb042c5-6
0.295
MAR-TRE-d3c2bf0e-58
0.294
MAR-TRE-d3c2bf0e-82
0.294
MAR-TRE-4f39ef4a-40
0.292
MAR-TRE-4f39ef4a-16
0.292
MAR-TRE-d3c2bf0e-72
0.292
MAR-TRE-d3c2bf0e-28
0.291
MAR-TRE-4f39ef4a-13
0.290
MAR-TRE-d3c2bf0e-44
0.288
MAR-TRE-d3c2bf0e-81
0.288
MAR-TRE-4f39ef4a-44
0.288
MAR-TRE-d3c2bf0e-17
0.283
MAR-TRE-d3c2bf0e-40
0.283
MAR-TRE-d3c2bf0e-78
0.283
MAR-TRE-4f39ef4a-22
0.282
MAR-TRE-4f39ef4a-88
0.281
MAR-TRE-d3c2bf0e-54
0.281
MAR-TRE-d3c2bf0e-21
0.281
MAR-TRE-d3c2bf0e-48
0.280
MAR-TRE-d3c2bf0e-38
0.280
MAR-TRE-4f39ef4a-21
0.279
MAR-TRE-4f39ef4a-33
0.275
MAR-TRE-d3c2bf0e-11
0.274
MAR-TRE-4f39ef4a-30
0.271
MAR-TRE-4f39ef4a-80
0.270
MAR-TRE-d3c2bf0e-67
0.269
MAR-TRE-d3c2bf0e-9
0.269
MAR-TRE-fd17a9b8-91
0.269
MAR-TRE-d3c2bf0e-80
0.268
MAR-TRE-4f39ef4a-24
0.268
MAR-TRE-d3c2bf0e-62
0.267
MAR-TRE-d3c2bf0e-1
0.267
MAR-TRE-d3c2bf0e-64
0.267
MAR-TRE-4f39ef4a-70
0.266
MAR-TRE-14ce9fd6-50
0.265
MAR-TRE-4f39ef4a-6
0.265
MAR-TRE-d3c2bf0e-74
0.263
MAR-TRE-d3c2bf0e-45
0.263
MAR-TRE-14ce9fd6-65
0.262
MAR-TRE-4f39ef4a-74
0.261
MAR-TRE-d3c2bf0e-14
0.259
MAR-TRE-d3c2bf0e-71
0.259
NAU-LAT-ec9c7557-6
0.259
MAR-TRE-d3c2bf0e-60
0.259
MAR-TRE-4f39ef4a-62
0.258
MAR-TRE-d3c2bf0e-12
0.258
MAR-TRE-4f39ef4a-10
0.257
MAR-TRE-4f39ef4a-75
0.254
MAR-TRE-4f39ef4a-87
0.254
MAR-TRE-d3c2bf0e-7
0.254
MAR-TRE-4f39ef4a-32
0.254
MAR-TRE-4f39ef4a-52
0.254
MAR-TRE-d3c2bf0e-10
0.250
MAR-TRE-4f39ef4a-66
0.250
MAR-TRE-4f39ef4a-78
0.250
MAR-TRE-4f39ef4a-89
0.250
KEN-ILL-f8fa3277-1
0.250
MAR-TRE-4f39ef4a-71
0.246