Molecular Properties | |
SMILES: | O=c1cc(CCCCCBr)oc2ccc(O)cc12 |
MW: | 310.02 |
Fraction sp3: | 0.36 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 50.44 |
cLogP: | 3.61 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Filter9_metal
Filter14_thio_oxopyrylium_salt
Filter75_alkyl_Br_I
Unbranched chain
Alkyl Halide
LYN-UNI-c2dd631d-2
0.470
LYN-UNI-7bb260d6-4
0.366
LYN-UNI-c2dd631d-14
0.273
LYN-UNI-7bb260d6-7
0.237
MAR-UCB-195bc32d-4
0.234
MAR-UCB-195bc32d-16
0.228
JOH-MSK-a63bdd1d-4
0.228
JOH-MEM-5e386bbd-7
0.222
LYN-UNI-7bb260d6-6
0.214
LYN-UNI-c2dd631d-11
0.213
LYN-UNI-c2dd631d-15
0.212
MAR-UCB-195bc32d-19
0.211
JOH-MSK-a63bdd1d-9
0.211
MAR-TRE-fffca54f-64
0.208
KTA-UNK-ec872bc6-6
0.208
LYN-UNI-b265e4fd-9
0.207
MAR-TRE-fffca54f-56
0.205
LYN-UNI-0d9431a4-1
0.203
LYN-UNI-7bb260d6-8
0.200
LYN-UNI-aac70ff6-1
0.198
MAR-TRE-36bf7dba-75
0.194
LYN-UNI-7bb260d6-11
0.193
KTA-UNK-ec872bc6-3
0.192
DUA-UNK-53ce8530-1
0.192
LYN-UNI-c2dd631d-10
0.190
LYN-UNI-0d9431a4-4
0.189
MAR-TRE-85681e92-10
0.189
MAR-TRE-ebcc4ad6-17
0.188
LYN-UNI-0d9431a4-3
0.187
LYN-UNI-7bb260d6-1
0.186
LYN-UNI-0d9431a4-5
0.184
MAR-TRE-f6f5f473-95
0.181
MAT-POS-b5746674-114
0.181
LYN-UNI-0d9431a4-2
0.181
MAR-TRE-ebcc4ad6-36
0.181
SAL-UNI-60119594-8
0.179
MAR-TRE-be9ff7d2-10
0.179
MAR-UNI-c84db004-9
0.178
LYN-UNI-c2dd631d-4
0.176
MAR-TRE-8a25d817-33
0.176
LYN-UNI-7bb260d6-5
0.175
MAR-TRE-92684b97-64
0.174
MAR-TRE-aca67d11-48
0.174
VIC-UNK-b812fd5a-5
0.173
MAR-TRE-e86a56b5-92
0.173
GER-UNI-9e096ee1-1
0.173
MAR-TRE-ebcc4ad6-48
0.173
MAR-TRE-85681e92-45
0.172
LYN-UNI-7bb260d6-3
0.171
NAU-LAT-ec9c7557-1
0.170
VIC-UNK-b812fd5a-1
0.170
MAR-TRE-fffca54f-93
0.169
TIM-UNK-d2baf6b8-1
0.169
MAR-TRE-fffca54f-55
0.169
MAR-TRE-be9ff7d2-90
0.169
BRU-UNI-418e22dc-11
0.167
AVI-UNI-70b60925-2
0.165
MAR-TRE-4f39ef4a-31
0.165
LYN-UNI-b265e4fd-5
0.165
AMD-UAU-3d234461-2
0.164
MAT-POS-b5746674-116
0.163
MAR-TRE-04c86cea-41
0.163
MAR-TRE-3724962b-14
0.163
MAR-TRE-a3327163-14
0.163
LYN-UNI-0d9431a4-6
0.163
VIC-UNK-b812fd5a-3
0.162
PAF-PIO-d312ccf6-3
0.160
VIR-GIT-7b3d3065-1
0.160
LYN-UNI-c2dd631d-1
0.160
AAR-POS-d2a4d1df-31
0.160
SAL-UNI-60119594-9
0.160
MAR-UNI-c84db004-18
0.160
ANT-DIA-b7f58f21-2
0.160
MAR-TRE-799db12b-10
0.159
CHA-KIN-45d1307a-3
0.159
NEH-REV-107bcf72-5
0.159
LYN-UNI-7bb260d6-13
0.158
AVI-UNI-c9bf710f-2
0.158
WIL-LEE-364b6ea8-10
0.157
MAR-TRE-8a25d817-74
0.157
LYN-UNI-7bb260d6-2
0.157
MAR-UNI-c84db004-7
0.156
MAR-TRE-a78003aa-70
0.156
MAR-TRE-4f781e27-100
0.156
WIL-UNI-2a57d06c-40
0.155
KRI-MAR-d2e3ef86-28
0.155
TIM-UNK-e07ecbff-1
0.155
LYN-UNI-b265e4fd-10
0.155
LYN-UNI-7bb260d6-14
0.154
LOR-NEU-c8f11034-7
0.154
MAR-UNI-c84db004-20
0.154
CHA-KIN-45d1307a-2
0.153
MAR-UNI-c84db004-5
0.153
ROB-UNI-b2e39629-5
0.153
LYN-UNI-b265e4fd-2
0.153
MAR-TRE-ebcc4ad6-5
0.153
SAN-PRS-3c4a6997-5
0.153
TAT-ENA-80bfd3e5-44
0.153
MAR-TRE-aca67d11-99
0.152
MAR-TRE-ebcc4ad6-32
0.152