Molecular Properties | |
SMILES: | O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cccnc1 |
MW: | 302.09 |
Fraction sp3: | 0.13 |
HBA: | 5 |
HBD: | 4 |
Rotatable Bonds: | 5 |
TPSA: | 119.75 |
cLogP: | 0.92 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4425762866 |
catechol
catechol_A(92)
MAR-TRE-85681e92-46
0.486
MAR-TRE-66ac689e-87
0.462
MAR-TRE-8190bb11-97
0.452
MAR-TRE-e86a56b5-41
0.447
MAR-TRE-4f781e27-56
0.418
MAR-TRE-66ac689e-81
0.416
MAR-TRE-8190bb11-23
0.405
MAR-TRE-fffca54f-71
0.397
MAR-TRE-8190bb11-17
0.386
MAR-TRE-4f781e27-24
0.377
MAR-TRE-66ac689e-19
0.372
MAR-TRE-fffca54f-79
0.355
MAR-TRE-85681e92-40
0.354
MAR-TRE-e86a56b5-46
0.351
MAR-TRE-92684b97-98
0.349
MAR-TRE-e86a56b5-94
0.342
MAR-TRE-fd17a9b8-75
0.338
MAR-TRE-85681e92-42
0.338
MAR-TRE-85681e92-78
0.338
MAR-TRE-4f781e27-93
0.337
MAR-TRE-be9ff7d2-84
0.329
MAR-TRE-92684b97-41
0.329
MAR-TRE-e86a56b5-67
0.329
MAR-TRE-66ac689e-41
0.325
MAR-TRE-4f781e27-2
0.322
MAK-UNK-2c1752f0-1
0.316
MAR-TRE-4f781e27-39
0.316
SAN-PRS-52b81272-1
0.316
MAK-UNK-10dfa458-35
0.313
MAR-TRE-be9ff7d2-9
0.311
MAR-TRE-be9ff7d2-21
0.310
MAR-TRE-8190bb11-70
0.310
MAR-TRE-66ac689e-48
0.310
MAR-TRE-e82e6c98-20
0.309
MAR-TRE-4f39ef4a-21
0.309
MAR-TRE-4f781e27-29
0.309
MAR-TRE-92684b97-81
0.306
MAR-TRE-e86a56b5-62
0.306
MAR-TRE-e86a56b5-45
0.306
MAR-TRE-e82e6c98-100
0.305
MAR-TRE-fffca54f-96
0.300
MAR-TRE-e86a56b5-63
0.300
MAR-TRE-e86a56b5-69
0.299
STE-KUL-2e0d2e88-3
0.298
MAR-TRE-9d18ae8c-19
0.297
MAR-TRE-be9ff7d2-10
0.297
MAR-TRE-92684b97-5
0.295
MAR-TRE-be9ff7d2-61
0.294
MAK-UNK-10dfa458-36
0.294
MIC-SGC-657978c3-2
0.294
MAR-TRE-4f781e27-94
0.293
BEN-DND-031a96cc-8
0.293
MAR-TRE-d0525fbf-91
0.293
MAR-TRE-4f781e27-20
0.292
MAR-TRE-e86a56b5-66
0.291
MAR-TRE-66ac689e-97
0.291
MAR-TRE-74c6519b-47
0.289
MAR-TRE-8190bb11-76
0.289
MAR-TRE-e86a56b5-64
0.288
MAR-TRE-66ac689e-92
0.287
MAR-TRE-4f781e27-68
0.287
MAR-TRE-a9136c7b-93
0.287
MAR-TRE-92684b97-86
0.286
DAR-DIA-bd041b9b-29
0.286
MAR-TRE-85681e92-70
0.286
MIC-SGC-657978c3-4
0.284
MAR-TRE-8190bb11-48
0.284
DAR-DIA-bd041b9b-19
0.283
MAR-TRE-92684b97-97
0.283
MAR-TRE-9d18ae8c-24
0.283
MAR-TRE-66ac689e-68
0.282
MAR-TRE-a9136c7b-82
0.281
MAR-TRE-d3c2bf0e-3
0.280
MAR-TRE-e86a56b5-47
0.280
MAR-TRE-92684b97-8
0.280
MAR-TRE-9d18ae8c-37
0.279
MAR-TRE-85681e92-91
0.278
MAK-UNK-ec98eaf6-20
0.275
DAR-DIA-bd041b9b-26
0.274
CHA-KIN-45d1307a-1
0.274
MAR-TRE-2fd8122f-51
0.272
MAR-TRE-8190bb11-71
0.272
ROM-UNK-ef52a3c9-1
0.272
MAR-TRE-e86a56b5-54
0.272
CHR-SOS-7098f804-11
0.272
MAR-TRE-85681e92-29
0.272
BEN-DND-61647d40-10
0.271
MIC-SGC-657978c3-6
0.271
MAR-TRE-4f781e27-71
0.270
MAR-TRE-e86a56b5-31
0.269
BEN-DND-61647d40-20
0.268
MAR-TRE-92684b97-85
0.267
MAR-TRE-9c797165-52
0.267
MAR-TRE-9d18ae8c-50
0.267
EMI-TUK-a58865cc-1
0.267
MAR-TRE-85681e92-74
0.266
CHR-SOS-7098f804-12
0.266
MAR-TRE-92684b97-51
0.265
MAR-TRE-8190bb11-11
0.265
BEN-DND-61647d40-18
0.265