UCSF

ZINC13692652

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 30 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) 2.76 5.77 -15.86 2 7 0 101 442.497 6
Hi High (pH 8-9.5) 2.76 5.82 -41.04 1 7 -1 103 441.489 6
Lo Low (pH 4.5-6) 2.76 6.05 -50.13 3 7 1 102 443.505 6
Lo Low (pH 4.5-6) 3.68 5.93 -15.46 2 7 0 104 442.497 5

Activity (Go SEA)

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