UCSF

ZINC77870978

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2012 14 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) 2.93 5.48 -7.84 3 2 0 42 182.226 0
Mid Mid (pH 6-8) 2.93 5.04 -34.31 2 2 -1 40 181.218 0

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0386931A1; EP0896876A1; US4643793; US5223386; US5790627 IBM Patent Data

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

No pre-computed analogs available. Try a structural similarity search.