Compound RCG
Identifiers
- Canonical SMILES:
COc1ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H]([C@H]3c5ccccc5)C(=O)N(C)C
- InChi:
InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
- InChiKey:
DAPAQENNNINUPW-IDAMAFBJSA-N
- SMARTS:
[#6]-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6@@]12-[#8]-[#6]3:[#6]:[#6](-[#8]-[#6]):[#6]:[#6](-[#8]-[#6]):[#6]:3-[#6@]-1(-[#8])-[#6@H](-[#8])-[#6@@H](-[#6@H]-2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7](-[#6])-[#6]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
331783
CHEMBL438139
RCG
DB15495
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 505.21 g/mol | |||
| HBA | 7 | |||
| HBD | 2 | |||
| HBA + HBD | ||||
| AlogP | 3.05 | |||
| TPSA | 97.69 | |||
| RB | 6 |