Molecular Properties | |
SMILES: | COc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1 |
MW: | 531.06 |
Fraction sp3: | 0.25 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 72.18 |
cLogP: | 2.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
Halogen-bonded heteroatoms
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
unacceptable atoms
Undesirable_Elements_Salts
MAR-TRE-4f39ef4a-31
0.724
MAR-TRE-4f39ef4a-51
0.711
MAR-TRE-4f39ef4a-57
0.701
MAR-TRE-4f39ef4a-26
0.692
MAR-TRE-4f39ef4a-5
0.641
MAR-TRE-4f39ef4a-50
0.585
MAR-TRE-4f39ef4a-9
0.523
MAR-TRE-d3c2bf0e-32
0.519
MAR-TRE-4f39ef4a-54
0.487
MAR-TRE-85681e92-20
0.461
MAR-TRE-4f39ef4a-11
0.457
MAR-UCB-195bc32d-21
0.439
ALE-ACE-2610ee4d-1
0.439
JOH-MSK-35a8745a-1
0.439
MAR-TRE-4f39ef4a-40
0.438
MAR-TRE-4f39ef4a-44
0.432
MAR-TRE-4f39ef4a-24
0.424
MAR-TRE-4f39ef4a-21
0.422
DAR-DIA-eace69ff-35
0.421
MAR-TRE-4f39ef4a-32
0.420
MAR-UCB-195bc32d-23
0.418
MAR-TRE-4f39ef4a-10
0.417
JOH-MSK-a63bdd1d-7
0.416
MAR-TRE-4f39ef4a-48
0.415
MAR-TRE-4f39ef4a-30
0.412
MAR-TRE-4f39ef4a-13
0.412
MAR-TRE-c317dd82-38
0.411
MAR-TRE-4f39ef4a-89
0.405
MAR-TRE-4f39ef4a-83
0.391
MAR-UNI-9ca61fdc-1
0.388
MAR-TRE-4f39ef4a-78
0.388
MAR-TRE-4f39ef4a-35
0.386
MAR-TRE-4f39ef4a-86
0.378
MAR-TRE-4f39ef4a-68
0.376
MAR-TRE-4f39ef4a-67
0.376
MAR-TRE-85681e92-12
0.376
MAR-TRE-4f39ef4a-29
0.375
MAR-TRE-4f39ef4a-62
0.373
MAR-TRE-be9ff7d2-73
0.368
MAR-TRE-4f39ef4a-52
0.364
MAR-TRE-4f39ef4a-61
0.361
MAR-TRE-d3c2bf0e-19
0.352
MAR-UCB-195bc32d-4
0.329
MAR-TRE-d3c2bf0e-26
0.316
MAR-TRE-d3c2bf0e-12
0.310
JOH-MSK-a63bdd1d-5
0.309
MAR-TRE-d3c2bf0e-46
0.308
MAR-TRE-4f39ef4a-66
0.306
MAR-TRE-d3c2bf0e-22
0.303
MAR-TRE-85681e92-45
0.296
MAR-TRE-85681e92-38
0.293
MAR-TRE-4f39ef4a-65
0.293
MAR-TRE-4f39ef4a-76
0.292
MAR-TRE-d3c2bf0e-28
0.291
MAR-TRE-4f39ef4a-59
0.291
MAR-TRE-4f39ef4a-63
0.290
MAR-TRE-4f39ef4a-15
0.290
MAR-TRE-d3c2bf0e-44
0.289
MAR-TRE-d3c2bf0e-45
0.287
MAR-TRE-4f39ef4a-88
0.284
AUS-ARG-7cfdce8f-4
0.283
MAR-TRE-4f39ef4a-90
0.283
MAR-TRE-be9ff7d2-7
0.282
MAR-TRE-85681e92-60
0.280
MAR-TRE-d3c2bf0e-11
0.279
MAR-TRE-4f781e27-26
0.279
JOH-MSK-a63bdd1d-4
0.278
MAR-UCB-195bc32d-16
0.278
SAN-PRS-3c4a6997-1
0.275
MAR-TRE-be9ff7d2-10
0.275
MAR-TRE-d3c2bf0e-29
0.271
MAR-TRE-4f39ef4a-60
0.271
MAR-TRE-4f39ef4a-39
0.268
NAU-LAT-81109c57-1
0.268
ABI-SAT-30e287c1-2
0.267
JOH-MSK-a63bdd1d-6
0.266
JOH-MSK-a63bdd1d-9
0.264
MAR-UCB-195bc32d-19
0.264
MAR-TRE-4f39ef4a-82
0.263
SAN-PRS-3c4a6997-4
0.261
AAR-POS-d2a4d1df-2
0.261
MAR-TRE-4f39ef4a-71
0.258
JOH-MEM-5e386bbd-4
0.258
MAR-TRE-4f39ef4a-6
0.258
MAR-TRE-4f39ef4a-25
0.257
MAR-TRE-d3c2bf0e-74
0.256
JOH-MSK-a63bdd1d-8
0.256
MAR-TRE-4f39ef4a-74
0.255
NIC-BIO-3276ca7f-2
0.255
MAR-TRE-d3c2bf0e-40
0.253
MAR-TRE-d3c2bf0e-14
0.253
MAR-TRE-4f39ef4a-69
0.253
MAT-GIT-deadff56-1
0.253
DUN-NEW-f8ce3686-12
0.253
JOH-MSK-a63bdd1d-1
0.253
JOH-MEM-4bb7e4cc-1
0.253
MAT-POS-b5746674-65
0.253
MAR-UCB-195bc32d-20
0.253
MAR-TRE-4f39ef4a-16
0.253
NIC-BIO-3276ca7f-3
0.252