Molecular Properties | |
SMILES: | O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1 |
MW: | 422.884 |
Fraction sp3: | 0.38 |
HBA: | 5 |
HBD: | 4 |
Rotatable Bonds: | 8 |
TPSA: | 90.82 |
cLogP: | 1.7644 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
EDJ-MED-c8e7a002-10
0.316
TRY-UNI-1fd04853-5
0.303
EDJ-MED-c8e7a002-9
0.303
MAT-POS-3b92565d-13
0.300
RUB-POS-1325a9ea-17
0.296
DAR-DIA-6a49afbe-1
0.296
NIC-BIO-7d400292-3
0.294
MAK-UNK-752736de-2
0.292
MAK-UNK-942dcb71-3
0.289
MAK-UNK-942dcb71-4
0.289
JIN-POS-6dc588a4-11
0.287
EDJ-MED-6e43a462-8
0.287
JOH-UNI-6fede743-3
0.286
MAT-POS-bb423b95-6
0.286
PET-UNK-f92d7c0c-4
0.286
PET-UNK-f92d7c0c-5
0.286
NIC-BIO-a68395b7-4
0.286
JIN-POS-6dc588a4-19
0.286
ALP-POS-76eab5ce-2
0.283
AAR-UNI-c25c2f1e-78
0.281
MAT-POS-0bc33984-1
0.281
VLA-UNK-4cf5aa07-1
0.281
PET-UNK-158bee2a-1
0.281
JOH-UNI-6fede743-5
0.279
VLA-UNK-4cf5aa07-2
0.278
ALP-POS-902f21bb-1
0.277
MIC-UNK-b12b7f76-2
0.276
JIN-POS-6dc588a4-5
0.276
ALP-POS-cd485364-1
0.275
MAR-TRE-04c86cea-2
0.274
MIC-UNK-c66144cb-2
0.274
PET-UNK-f92d7c0c-3
0.274
JUL-TUD-06b2044f-138
0.273
MAT-POS-500ca5bf-2
0.272
ALP-POS-90e38439-2
0.272
MIC-UNK-42806bd5-1
0.272
ALP-POS-8b8a49e1-8
0.271
RUB-POS-1325a9ea-23
0.270
ALP-POS-90e38439-1
0.270
VLA-UCB-1dbca3b4-1
0.270
NAU-LAT-a5c7d7cb-13
0.270
EDJ-MED-6e43a462-9
0.270
JAG-UCB-ef2c0e8e-5
0.269
ALP-POS-90e38439-3
0.269
MIC-UNK-42806bd5-2
0.269
ALP-POS-8b8a49e1-5
0.269
EDG-MED-0da5ad92-17
0.268
PET-UNK-7f7e354d-7
0.267
EDJ-MED-c8e7a002-13
0.267
MAT-POS-e1b5ac6b-1
0.267
ROB-UNI-daaf9793-1
0.267
JIN-POS-6dc588a4-13
0.267
MAR-TRE-74c6519b-2
0.267
MAR-TRE-f6f5f473-96
0.267
NAU-LAT-e1818702-7
0.266
JAG-UCB-a3ef7265-17
0.266
VLA-UNK-411a133b-1
0.266
MAR-TRE-d0525fbf-6
0.265
MAR-TRE-b77b7921-7
0.265
PET-UNK-b1ef24dc-3
0.265
RUB-POS-1325a9ea-18
0.265
EDJ-MED-6e43a462-4
0.265
JAN-GHE-5a013bed-9
0.264
PET-UNK-f92d7c0c-6
0.263
MAR-TRE-4b834d9a-12
0.263
PET-UNK-f92d7c0c-1
0.263
MAR-TRE-b77b7921-8
0.263
RUB-POS-1325a9ea-7
0.262
EDJ-MED-c8e7a002-2
0.262
COM-UCB-1ef4e90e-7
0.262
NIC-BIO-3276ca7f-6
0.261
ALP-POS-8b8a49e1-7
0.261
MAR-TRE-d0525fbf-1
0.261
MAT-POS-0bc33984-2
0.260
VLA-UCB-00f2c2b3-7
0.260
NAU-LAT-a5c7d7cb-10
0.260
ADA-UCB-6c2cb422-1
0.260
EDJ-MED-c8e7a002-11
0.260
JIN-POS-6dc588a4-8
0.260
JIN-POS-6dc588a4-18
0.260
MAR-TRE-4b834d9a-60
0.259
JAN-GHE-5a013bed-5
0.258
JAN-GHE-5a013bed-11
0.258
MIC-UNK-66895286-1
0.258
PET-UNK-158bee2a-4
0.258
MIC-UNK-4c7b8ba7-1
0.258
MIC-UNK-8373f97b-4
0.257
JIN-POS-6dc588a4-7
0.257
MAT-POS-4211dce8-1
0.257
PET-UNK-8df914d1-2
0.257
JIN-POS-6dc588a4-2
0.257
MAR-TRE-4b834d9a-35
0.257
MAR-TRE-04c86cea-63
0.257
MIC-UNK-fc94cdb5-1
0.255
JOH-UNI-6fede743-4
0.255
PET-UNK-b1ef24dc-1
0.255
MAT-POS-0c8fa4a7-4
0.255
RUB-POS-1325a9ea-12
0.255
BEN-DND-1e24cf73-3
0.255
MAR-TRE-b77b7921-6
0.254