UCSF

ZINC34225130

Substance Information

In ZINC since Heavy atoms Benign functionality
August 13th, 2009 32 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) 4.91 12.97 -117 2 4 2 15 477.524 8
Hi High (pH 8-9.5) 4.91 8.8 -3.54 0 4 0 13 475.508 8
Mid Mid (pH 6-8) 4.91 13.33 -102.2 2 4 2 15 477.524 8
Mid Mid (pH 6-8) 4.91 12.95 -96.33 2 4 2 15 477.524 8
Mid Mid (pH 6-8) 4.91 10.69 -38.03 1 4 1 14 476.516 8
Mid Mid (pH 6-8) 4.91 11.07 -40.55 1 4 1 14 476.516 8

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4725597 IBM Patent Data

Activity (Go SEA)

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