UCSF

ZINC40013033

Substance Information

In ZINC since Heavy atoms Benign functionality
March 21st, 2010 24 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) 3.09 2.93 -32.26 2 6 0 96 322.368 4
Hi High (pH 8-9.5) 3.20 4.15 -53.56 1 6 -1 94 321.36 3
Hi High (pH 8-9.5) 3.09 1.65 -50.61 1 6 -1 94 321.36 4
Mid Mid (pH 6-8) 3.02 5.27 -21.09 2 6 0 92 322.368 4
Mid Mid (pH 6-8) 3.02 4.39 -17.46 2 6 0 88 322.368 4
Mid Mid (pH 6-8) 3.02 5.15 -47.61 1 6 -1 91 321.36 4
Lo Low (pH 4.5-6) 3.09 2.17 -22.85 3 6 0 93 323.376 4
Lo Low (pH 4.5-6) 3.02 4.51 -35.98 3 6 1 89 323.376 4

Activity (Go SEA)

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