TABLE 1.
Molecular properties of TMEA.
Property | Value |
Canonical SMILES | COC1C(OC)CC2C3C1OC(= O) C1C3C(OC2 = O)C(C(C1)O)OC |
Formula | C17H12O8 |
Molecular weight (g/mol) | 344.27 |
Rotatable bonds | 3 |
H-bond acceptors | 8 |
H-bond donors | 1 |
TPSA (A2) | 108.34 |
XLOGP3 | 2.08 |
Bioavailability Score | 0.55 |