UCSF

ZINC20202044

Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2008 29 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) 3.73 12.28 -94.48 2 4 2 21 421.695 11
Hi High (pH 8-9.5) 3.73 9.92 -35.28 1 4 1 20 420.687 11
Hi High (pH 8-9.5) 3.73 10.72 -29.64 1 4 1 20 420.687 11
Mid Mid (pH 6-8) 3.73 12.03 -90.89 2 4 2 21 421.695 11
Lo Low (pH 4.5-6) 3.73 14.86 -199.49 3 4 3 23 422.703 11

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.