UCSF

ZINC55466520

Substance Information

In ZINC since Heavy atoms Benign functionality
December 14th, 2010 22 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) 3.35 7.23 -34.61 2 4 1 50 298.41 3
Hi High (pH 8-9.5) 3.35 4.83 -16.11 1 4 0 48 297.402 3
Lo Low (pH 4.5-6) 3.35 8.29 -85.74 3 4 2 51 299.418 3

Vendor Notes

Note Type Comments Provided By
mp 261 MolMall (formerly Molecular Diversity Preservation International)

Activity (Go SEA)

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

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