UCSF

ZINC34335888

Substance Information

In ZINC since Heavy atoms Benign functionality
August 23rd, 2009 27 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) 2.55 10.86 -106.85 2 6 0 82 373.428 3
Hi High (pH 8-9.5) 2.55 9.59 -64.66 1 6 -1 77 372.42 3
Mid Mid (pH 6-8) 2.55 8.86 -60.38 3 6 1 79 374.436 3

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0287951A2; EP0287951B1; EP0326891A2; EP0398967A1; EP0565132A3; EP0823413A3; US4920120; US5495020; US5585491; US5591744 IBM Patent Data

Activity (Go SEA)

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