UCSF

ZINC21302758

Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2008 12 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) 1.67 4.2 -108.17 4 2 2 33 170.3 1
Hi High (pH 8-9.5) 1.67 2.9 -36.81 3 2 1 29 169.292 1
Hi High (pH 8-9.5) 1.67 3.07 -36.84 3 2 1 29 169.292 1

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0987271A1; US4739087 IBM Patent Data

Activity (Go SEA)

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