UCSF

ZINC34667971

Substance Information

In ZINC since Heavy atoms Benign functionality
September 18th, 2009 29 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) 1.26 1.88 -11.99 2 8 0 81 405.543 8
Mid Mid (pH 6-8) 1.26 2.24 -36.55 3 8 1 82 406.551 8
Mid Mid (pH 6-8) 1.26 4.14 -45.15 3 8 1 82 406.551 8
Mid Mid (pH 6-8) 1.26 4.51 -82.95 4 8 2 84 407.559 8
Lo Low (pH 4.5-6) 1.26 4.03 -47.28 3 8 1 82 406.551 8
Lo Low (pH 4.5-6) 1.26 6.32 -114.32 4 8 2 84 407.559 8

Activity (Go SEA)

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