UCSF

ZINC34591033

Substance Information

In ZINC since Heavy atoms Benign functionality
September 1st, 2009 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) 2.43 7.13 -46.04 2 5 1 50 346.495 4
Mid Mid (pH 6-8) 2.43 4.87 -11.71 1 5 0 49 345.487 4
Lo Low (pH 4.5-6) 2.43 9.39 -125.32 3 5 2 51 347.503 4

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4260762; US4349678; US4442291 IBM Patent Data

Activity (Go SEA)

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