Compound A1IWA
Identifiers
- Canonical SMILES:
CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc2ccc(OCC#C)cc2
- InChi:
InChI=1S/C16H19NO4/c1-3-8-20-13-6-4-12(5-7-13)9-14-16(21-11(2)18)15(19)10-17-14/h1,4-7,14-17,19H,8-10H2,2H3/t14-,15+,16+/m1/s1
- InChiKey:
ZCMDJPGGPUGBJT-PMPSAXMXSA-N
- SMARTS:
[#6]-[#6](=[#8])-[#8]-[#6@@H]1-[#6@@H](-[#8])-[#6]-[#7]-[#6@@H]-1-[#6]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]-[#6]#[#6]):[#6]:[#6]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
A1IWA
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 289.13 g/mol | |||
| HBA | 5 | |||
| HBD | 2 | |||
| HBA + HBD | ||||
| AlogP | 0.51 | |||
| TPSA | 67.79 | |||
| RB | 5 |