Molecular Properties | |
SMILES: | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)OCSCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)[C@@H](C)C(C)CC1C(=O)O |
MW: | 6,915.71 |
Fraction sp3: | 0.69 |
HBA: | 100 |
HBD: | 97 |
Rotatable Bonds: | 232 |
TPSA: | 2,782.6 |
cLogP: | -28.6 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
gte_3_COOH
gte_4_basic_N
gte_7_aliphatic_OH
non_ring_CH2O_acetal
Aliphatic long chain
het-C-het not in ring
Acid grops
too many COOH groups (>1)
Long aliphatic chain
Dipeptide
PRA-UNK-35958606-1
PRA-UNK-35958606-1
0.769
PRA-UNK-c22cca29-1
0.456
PRA-UNK-95a569ae-1
0.427
SHA-THE-408e7524-12
0.307
SHA-THE-408e7524-16
0.280
SAL-INS-68b48d12-8
0.275
SAL-INS-68b48d12-7
0.262
SAL-INS-68b48d12-9
0.255
SAL-INS-68b48d12-10
0.252
SAL-INS-68b48d12-6
0.249
SAL-INS-68b48d12-5
0.239
PAU-UNI-6d15a9f5-4
0.222
YIA-UNI-71f25a82-2
0.221
SHA-THE-408e7524-15
0.220
PAU-UNI-6d15a9f5-6
0.220
SHA-THE-408e7524-7
0.214
SHA-THE-408e7524-5
0.207
ABH-HOE-1cbf6cd9-4
0.202
NIC-BIO-3276ca7f-2
0.198
YIA-UNI-71f25a82-1
0.196
BRU-UNI-248b30bc-8
0.194
JUS-UNI-57125a42-1
0.191
MAR-TRE-4f781e27-6
0.191
SHA-THE-408e7524-17
0.189
NIC-BIO-3276ca7f-7
0.189
SHA-THE-408e7524-14
0.188
MAR-TRE-36bf7dba-21
0.186
ANG-FNM-f7a22fbe-1
0.185
SAL-INS-68b48d12-2
0.185
NJA-MAN-b9fb953f-5
0.185
SAL-INS-a5f8a8b9-2
0.184
SHA-THE-408e7524-23
0.184
YIA-UNI-f2fa0570-1
0.183
MAR-TRE-36bf7dba-27
0.182
MAR-TRE-74c6519b-79
0.180
MAR-TRE-85681e92-69
0.180
OLE-CAR-5b17bec5-9
0.180
SHA-THE-408e7524-9
0.180
PAU-UNI-6d15a9f5-5
0.179
MAR-TRE-f5c2d31c-47
0.178
BRU-UNI-248b30bc-41
0.178
MAR-TRE-4f781e27-69
0.177
SHA-THE-408e7524-8
0.177
MAR-TRE-85681e92-33
0.176
SUN-WAB-e274cdaf-1
0.176
ABH-HOE-1cbf6cd9-3
0.176
JON-MED-8431cefe-1
0.175
PAU-UNI-6d15a9f5-7
0.174
MAR-TRE-4f39ef4a-5
0.174
YUN-WES-58b0dbae-6
0.174
YUN-WES-85ecc354-1
0.174
CUN-WAB-25b584ee-1
0.173
NIC-BIO-b40446ce-2
0.173
JON-FRA-f64f0c2d-1
0.172
MAR-TRE-4f39ef4a-9
0.172
ABH-HOE-1cbf6cd9-1
0.172
MAR-UCB-195bc32d-9
0.172
MAR-TRE-36bf7dba-26
0.171
ABH-HOE-1cbf6cd9-2
0.170
STE-KUL-d79e3d6a-4
0.170
BRU-UNI-248b30bc-19
0.170
DAR-DIA-d8bd013f-13
0.170
DAR-DIA-d8bd013f-14
0.170
NIC-BIO-b40446ce-1
0.169
NIM-UNI-310206f0-49
0.169
NIM-UNI-310206f0-31
0.169
MAR-TRE-85681e92-53
0.169
WAL-WAB-c1441da0-2
0.168
SAL-INS-68b48d12-1
0.168
SAL-INS-a5f8a8b9-1
0.168
OLE-CAR-5b17bec5-8
0.168
ALP-POS-e980f4ea-33
0.167
DAV-CRI-f9b12666-9
0.167
CLI-TLC-36f34aa2-1
0.167
DAV-CRI-f9b12666-2
0.167
NIR-WEI-dcc3321b-1
0.167
BRU-UNI-248b30bc-12
0.167
NIR-WEI-dcc3321b-4
0.166
AAR-UNI-c25c2f1e-34
0.166
YUN-WES-58b0dbae-8
0.165
YUN-WES-64c64eb2-6
0.165
FEL-WAB-fb168420-2
0.165
DAR-DIA-9e4459de-19
0.165
MAR-TRE-f6f5f473-6
0.165
AAR-UNI-c25c2f1e-26
0.165
MAR-TRE-85681e92-60
0.165
MAR-TRE-85681e92-38
0.165
MAR-TRE-85681e92-64
0.165
ALP-POS-e980f4ea-29
0.164
RED-RED-10c9212c-33
0.164
MAK-UNK-10572812-3
0.164
BEN-DND-f6031113-4
0.164
JOH-UNI-ededfdb6-1
0.164
DAR-DIA-d8bd013f-11
0.163
DAR-DIA-d8bd013f-12
0.163
ALP-POS-e980f4ea-23
0.163
MAR-TRE-fd17a9b8-25
0.163
IAN-BAS-8ad3d156-1
0.163
SAL-UNI-60119594-1
0.162
WIL-UNI-1faa9b10-29
0.162