UCSF

ZINC35728247

Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2009 13 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) -0.86 0.17 -37.03 3 4 1 49 184.263 1
Hi High (pH 8-9.5) -0.86 -1.22 -7.16 2 4 0 44 183.255 1
Mid Mid (pH 6-8) -0.86 1.48 -97 4 4 2 54 185.271 1

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4895847 IBM Patent Data

Activity (Go SEA)

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