UCSF

ZINC39309085

Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2010 34 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) 4.52 15.17 -89.24 2 7 2 66 501.414 8
Mid Mid (pH 6-8) 4.52 14.66 -40.71 1 7 1 65 500.406 8
Mid Mid (pH 6-8) 4.52 14.14 -13.96 0 7 0 63 499.398 8
Mid Mid (pH 6-8) 4.52 14.65 -52.74 1 7 1 65 500.406 8

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4218458; US4313953; US4533550 IBM Patent Data

Activity (Go SEA)

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