Molecular Properties | |
SMILES: | CC(=O)N[C@@H](Cc1c[nH]c2cccc(OC(C)=O)c12)C(=O)NCc1ccccc1 |
MW: | 393.443 |
Fraction sp3: | 0.23 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 100.29 |
cLogP: | 2.4568 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
phenol ester
Carboxylic acid esters
Ester
Long aliphatic chain
Dipeptide
Phenylester
AAR-POS-d2a4d1df-16
NIC-BIO-b40446ce-1
0.704
NIC-BIO-3276ca7f-7
0.585
NIC-BIO-3276ca7f-3
0.557
NIC-BIO-3276ca7f-4
0.540
NIC-BIO-3276ca7f-6
0.414
NIC-BIO-3276ca7f-5
0.412
NIC-BIO-3276ca7f-2
0.409
NIC-BIO-3276ca7f-1
0.367
MAR-TRE-74c6519b-79
0.347
SAL-INS-68b48d12-6
0.342
NIC-BIO-a68395b7-4
0.340
CUN-WAB-25b584ee-1
0.333
NIC-BIO-a68395b7-5
0.330
NIC-BIO-a68395b7-3
0.330
MAR-UCB-195bc32d-5
0.326
NIC-BIO-7d400292-2
0.323
SAL-INS-68b48d12-8
0.322
NIC-BIO-7d400292-3
0.320
NIC-BIO-a68395b7-2
0.319
YIA-UNI-71f25a82-2
0.316
MAR-TRE-a9136c7b-22
0.314
MAR-TRE-4f781e27-94
0.314
NJA-MAN-b9fb953f-5
0.307
SAL-INS-68b48d12-10
0.307
YIA-UNI-71f25a82-1
0.304
SUN-WAB-e274cdaf-1
0.303
MAR-TRE-4f781e27-5
0.302
MAK-UNK-c44f4be0-2
0.301
SAL-INS-68b48d12-5
0.298
SAL-INS-68b48d12-7
0.294
MAK-UNK-a7992eb3-25
0.286
JUA-UNI-b93289a4-6
0.286
NAU-LAT-81109c57-5
0.283
ALP-POS-a3de0cb1-15
0.283
MAK-UNK-a7992eb3-26
0.280
AAR-POS-d2a4d1df-16
0.280
SAL-INS-68b48d12-2
0.279
MAK-UNK-c44f4be0-1
0.278
SAN-PRS-3c4a6997-2
0.278
SAL-INS-a5f8a8b9-2
0.277
JUS-UNI-57125a42-1
0.276
MAR-TRE-4f781e27-6
0.276
BAR-COM-4e090d3a-19
0.275
ALP-POS-780445ae-5
0.274
NIC-BIO-7d400292-1
0.273
NIM-UNI-bb9030bf-1
0.273
NAU-LAT-64f4b287-9
0.273
MAR-TRE-85681e92-64
0.272
YUN-WES-64c64eb2-6
0.269
YUN-WES-58b0dbae-8
0.269
JAN-GHE-f375bf5b-1
0.268
LON-WEI-adc59df6-40
0.268
MAK-UNK-f983951f-22
0.267
MAR-TRE-4f781e27-69
0.267
SAL-INS-68b48d12-4
0.267
MAK-UNK-a7992eb3-3
0.266
NIM-NMI-8bb27a2b-20
0.265
MAR-TRE-e86a56b5-55
0.263
TRY-UNI-9f475305-11
0.263
MAR-TRE-f5c2d31c-47
0.263
SAL-INS-68b48d12-12
0.262
MAK-UNK-c44f4be0-10
0.262
MAK-UNK-c44f4be0-7
0.261
JUA-UNI-a9dfaed1-6
0.260
MAR-UCB-195bc32d-9
0.260
MAK-UNK-a7992eb3-29
0.259
MAR-TRE-799db12b-12
0.259
SAL-INS-68b48d12-9
0.258
BAR-COM-0f94fc3d-22
0.257
FAR-UNI-124f5ee8-1
0.257
NIM-NMI-8bb27a2b-10
0.256
NIC-BIO-a68395b7-1
0.255
MAR-TRE-3159af1a-14
0.255
MAK-UNK-a7992eb3-28
0.255
ALP-POS-02c6a514-57
0.254
AAR-POS-d2a4d1df-2
0.253
TRY-UNI-9f475305-10
0.252
MAR-SOS-82e3a7c7-12
0.252
MAR-SOS-c7881798-4
0.252
SER-UNI-400afb01-4
0.252
FAR-UNI-a04c1544-1
0.250
MAK-UNK-a7992eb3-18
0.250
NIC-BIO-7d400292-4
0.250
MAR-UCB-f313ec4d-1
0.250
SAL-INS-68b48d12-1
0.250
MAR-TRE-a3327163-30
0.248
MAR-TRE-4f39ef4a-5
0.248
MAR-TRE-85681e92-60
0.248
MAR-TRE-4b834d9a-75
0.248
LAU-FAC-e2c8b4ad-1
0.248
RAL-MED-2de63afb-6
0.248
MAR-TRE-74c6519b-52
0.248
JOH-MSK-35a8745a-1
0.247
ALE-ACE-2610ee4d-1
0.247
MAR-UCB-195bc32d-21
0.247
SAD-SAT-2fd372d1-2
0.247
MAR-TRE-e86a56b5-63
0.247
MAR-TRE-fffca54f-96
0.247
MAR-LAB-ff9967db-12
0.246
YUN-WES-58b0dbae-7
0.246