Molecular Properties | |
SMILES: | COc1ccc2[nH]cc(CCn3ccn(CCc4c[nH]c5ccc(OC)cc45)c3=[Au+]Cl)c2c1 |
MW: | 646.14 |
Fraction sp3: | 0.24 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 59.9 |
cLogP: | 5.52 |
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-d3c2bf0e-19
0.647
JOH-MSK-a63bdd1d-7
0.556
MAR-UCB-195bc32d-23
0.530
MAR-TRE-4f39ef4a-34
0.519
MAR-UCB-195bc32d-21
0.507
JOH-MSK-35a8745a-1
0.507
MAR-UNI-9ca61fdc-1
0.507
ALE-ACE-2610ee4d-1
0.507
DAR-DIA-eace69ff-35
0.492
MAR-TRE-85681e92-12
0.444
MAR-TRE-be9ff7d2-73
0.434
MAR-TRE-d3c2bf0e-54
0.417
MAR-TRE-85681e92-20
0.400
MAR-TRE-d3c2bf0e-1
0.352
MAR-TRE-c317dd82-38
0.352
JOH-MSK-a63bdd1d-5
0.349
MAR-TRE-4f39ef4a-31
0.348
MAR-TRE-d3c2bf0e-29
0.347
MAR-TRE-4f39ef4a-51
0.337
MAR-TRE-4f39ef4a-57
0.333
MAR-TRE-4f39ef4a-26
0.330
MAR-TRE-d3c2bf0e-75
0.329
MAR-TRE-d3c2bf0e-70
0.314
MAR-TRE-d3c2bf0e-3
0.311
JOH-MSK-a63bdd1d-6
0.309
JOH-MSK-a63bdd1d-9
0.303
MAR-UCB-195bc32d-19
0.303
MAR-TRE-d3c2bf0e-68
0.303
MAR-UCB-195bc32d-16
0.300
MAR-TRE-4f39ef4a-5
0.300
JOH-MSK-a63bdd1d-4
0.300
MAR-TRE-d3c2bf0e-62
0.297
SAN-PRS-3c4a6997-1
0.296
SAN-PRS-3c4a6997-4
0.296
MAR-TRE-d3c2bf0e-65
0.294
MAR-TRE-d3c2bf0e-31
0.292
MAR-TRE-4f39ef4a-9
0.290
MAR-UCB-195bc32d-20
0.286
ANT-OPE-47f3bb65-4
0.284
MAR-TRE-d3c2bf0e-52
0.282
ANT-OPE-47f3bb65-5
0.280
AAR-POS-d2a4d1df-2
0.280
MAR-TRE-d3c2bf0e-37
0.277
MAR-TRE-4f39ef4a-12
0.275
ANT-OPE-47f3bb65-2
0.274
MAR-TRE-be9ff7d2-7
0.274
NAU-LAT-81109c57-1
0.273
MAR-TRE-d3c2bf0e-69
0.273
TOM-OIS-cbf37265-2
0.271
ANT-OPE-47f3bb65-1
0.271
DUN-NEW-f8ce3686-12
0.271
LON-WEI-b8d98729-34
0.271
JOH-MEM-4bb7e4cc-1
0.271
MAT-GIT-deadff56-1
0.271
ANT-OPE-47f3bb65-3
0.271
MAR-TRE-d3c2bf0e-76
0.269
MAR-TRE-d3c2bf0e-36
0.268
TOM-OIS-cbf37265-1
0.267
MAR-TRE-85681e92-10
0.267
MAR-TRE-4f39ef4a-65
0.267
MAR-TRE-d3c2bf0e-79
0.267
JOH-MEM-5e386bbd-7
0.267
MAR-TRE-4f39ef4a-50
0.266
MAR-TRE-d3c2bf0e-82
0.265
DAR-DIA-eace69ff-37
0.263
MAR-TRE-d3c2bf0e-47
0.260
MAR-TRE-d3c2bf0e-73
0.260
MAR-TRE-d3c2bf0e-17
0.260
MAR-UCB-195bc32d-4
0.259
NAU-LAT-81109c57-4
0.258
MAR-TRE-d3c2bf0e-21
0.257
ABI-SAT-30e287c1-2
0.256
MAK-UNK-be5ffcbc-8
0.256
MAT-POS-b5746674-65
0.256
JOH-MSK-a63bdd1d-1
0.256
MAR-TRE-4f39ef4a-16
0.256
MAR-TRE-3724962b-29
0.255
SCO-VAN-260d9628-5
0.250
AUS-ARG-7cfdce8f-4
0.250
MAR-TRE-c317dd82-56
0.250
MAR-TRE-d3c2bf0e-34
0.250
MAR-TRE-3724962b-25
0.248
MAR-TRE-4f39ef4a-25
0.247
MAR-TRE-85681e92-45
0.247
AMI-SHA-be6e1b75-1
0.247
AMI-SHA-0ab64bbd-1
0.247
NAU-LAT-81109c57-8
0.247
JOH-MEM-5e386bbd-4
0.247
MAR-TRE-d3c2bf0e-66
0.247
DAR-DIA-eace69ff-36
0.247
FRA-LAB-04e32718-1
0.245
MAR-TRE-85681e92-38
0.245
MAR-TRE-d3c2bf0e-59
0.243
MAR-TRE-fffca54f-95
0.242
MAK-UNK-be5ffcbc-1
0.242
MAR-TRE-36bf7dba-75
0.242
MAR-TRE-4f39ef4a-23
0.241
MAR-TRE-04c86cea-51
0.240
WIL-LEE-364b6ea8-13
0.239
JOH-MSK-a63bdd1d-2
0.239