UCSF

ZINC13126789

Substance Information

In ZINC since Heavy atoms Benign functionality
May 29th, 2008 24 No

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) 3.93 3.35 -9.75 3 6 0 98 337.36 1
Hi High (pH 8-9.5) 4.84 -0.84 -108.06 1 6 -2 104 335.344 1
Hi High (pH 8-9.5) 4.84 -0.14 -105.78 1 6 -2 104 335.344 1
Mid Mid (pH 6-8) 3.90 0.9 -104.36 1 6 -2 100 335.344 2
Mid Mid (pH 6-8) 4.39 0.96 -45.14 2 6 -1 101 336.352 1
Mid Mid (pH 6-8) 4.39 1.12 -46.1 2 6 -1 101 336.352 1
Mid Mid (pH 6-8) 4.39 1.81 -44.32 2 6 -1 101 336.352 1
Mid Mid (pH 6-8) 4.39 1.38 -44.5 2 6 -1 101 336.352 1
Lo Low (pH 4.5-6) 3.44 2.85 -42.88 2 6 -1 97 336.352 2

Activity (Go SEA)

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