UCSF

ZINC21584360

Substance Information

In ZINC since Heavy atoms Benign functionality
December 7th, 2008 34 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) 5.65 11.06 -49.8 2 7 0 105 465.594 9
Hi High (pH 8-9.5) 5.65 9.88 -49.22 1 7 -1 100 464.586 9
Mid Mid (pH 6-8) 5.19 10.95 -17.44 2 7 0 97 465.594 9
Lo Low (pH 4.5-6) 5.19 12.13 -64.03 3 7 1 102 466.602 9

Activity (Go SEA)

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