UCSF

ZINC36987081

Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2009 16 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) 1.80 5.98 -35.01 2 3 1 40 226.388 8
Hi High (pH 8-9.5) 1.80 4.18 -4.82 1 3 0 39 225.38 8
Mid Mid (pH 6-8) 1.80 5.03 -44.27 2 3 1 44 226.388 8
Lo Low (pH 4.5-6) 1.80 7.1 -114.32 3 3 2 45 227.396 8

Activity (Go SEA)

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