UCSF

ZINC34467256

Substance Information

In ZINC since Heavy atoms Benign functionality
August 30th, 2009 38 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) 6.98 15.99 -50.61 0 8 -1 97 507.618 10
Lo Low (pH 4.5-6) 6.98 16.25 -55.14 1 8 0 98 508.626 10
Lo Low (pH 4.5-6) 6.98 16.34 -43.14 2 8 1 100 509.634 10

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5541229 IBM Patent Data

Activity (Go SEA)

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