UCSF

ZINC21983749

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 31 No

CAS Number: 29094-61-9

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) 1.22 -0.65 -96.13 5 9 0 139 451.593 8
Hi High (pH 8-9.5) 1.22 -1.92 -65.31 4 9 -1 135 450.585 8
Mid Mid (pH 6-8) 1.22 1.87 -156.51 6 9 1 144 452.601 8
Lo Low (pH 4.5-6) 1.60 1.29 -57.21 6 9 1 133 452.601 7
Lo Low (pH 4.5-6) 1.60 2.54 -143.09 7 9 2 138 453.609 7
Lo Low (pH 4.5-6) 1.60 1.27 -54.2 6 9 1 133 452.601 7

Activity (Go SEA)

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