UCSF

ZINC04823534

Substance Information

In ZINC since Heavy atoms Benign functionality
January 6th, 2006 20 No

CAS Number: 3001-45-4

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) -0.14 -4.5 -51.32 5 9 -1 140 298.304 2
Mid Mid (pH 6-8) -0.87 -4.46 -18.2 6 9 0 142 299.312 2
Lo Low (pH 4.5-6) -0.14 -5.23 -35.63 6 9 1 141 300.32 2
Lo Low (pH 4.5-6) -0.14 -9.61 -37.52 6 9 1 141 300.32 2

Activity (Go SEA)

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