UCSF

ZINC49543747

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2010 26 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) 1.99 5.87 -82.12 2 8 -1 120 349.326 3
Ref Reference (pH 7) 1.99 6.6 -126.75 1 8 -2 122 348.318 3
Mid Mid (pH 6-8) 1.98 7.9 -76.6 2 8 -1 119 349.326 3
Lo Low (pH 4.5-6) 1.99 6.34 -75.67 3 8 0 121 350.334 3
Lo Low (pH 4.5-6) 1.98 8.38 -74.4 3 8 0 121 350.334 3

Activity (Go SEA)

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

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