UCSF

ZINC45364166

Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 33 Yes

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.99 17.98 -25.38 2 5 1 57 450.647 12
Mid Mid (pH 6-8) 7.99 17.69 -15.91 1 5 0 56 449.639 12
Mid Mid (pH 6-8) 7.99 17.86 -25.79 2 5 0 60 450.647 12
Lo Low (pH 4.5-6) 7.99 17.81 -32.49 3 5 0 61 451.655 12

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )