UCSF

ZINC37760173

Substance Information

In ZINC since Heavy atoms Benign functionality
November 30th, 2009 17 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) -1.50 5.28 -134.65 0 6 -2 96 234.211 2
Hi High (pH 8-9.5) -1.50 3.22 -98.17 1 6 -1 98 235.219 2
Mid Mid (pH 6-8) -1.50 4.28 -64.42 1 6 -1 94 235.219 2

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5250517 IBM Patent Data

Activity (Go SEA)

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