UCSF

ZINC31996905

Substance Information

In ZINC since Heavy atoms Benign functionality
April 19th, 2009 30 No

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) -4.07 0.12 -345.09 5 17 -3 278 487.175 8
Hi High (pH 8-9.5) -4.07 -0.23 -359.7 4 17 -4 276 486.167 8
Mid Mid (pH 6-8) -4.07 -1.03 -221.25 6 17 -2 275 488.183 8

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5659025; US5668269; US5679785 IBM Patent Data

Activity (Go SEA)

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