UCSF

ZINC69843600

Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2011 25 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) 2.71 7.61 -28.86 2 6 1 53 345.467 7
Hi High (pH 8-9.5) 2.71 7.73 -9.27 1 6 0 52 344.459 7
Mid Mid (pH 6-8) 2.71 8.33 -42.72 2 6 1 56 345.467 7
Lo Low (pH 4.5-6) 2.71 9.04 -99.86 3 6 2 57 346.475 7

Activity (Go SEA)

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

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