UCSF

ZINC21983747

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 -0.56 -97.95 5 9 0 139 451.593 8
Ref Reference (pH 7) 1.22 -1.12 -61.74 6 9 1 136 452.601 8
Hi High (pH 8-9.5) 1.22 -1.83 -64.95 4 9 -1 135 450.585 8
Mid Mid (pH 6-8) 1.22 1.96 -157.25 6 9 1 144 452.601 8
Mid Mid (pH 6-8) 1.22 -2.38 -21.62 5 9 0 132 451.593 8
Lo Low (pH 4.5-6) 1.60 1.38 -59.12 6 9 1 133 452.601 7
Lo Low (pH 4.5-6) 1.60 2.62 -143.23 7 9 2 138 453.609 7
Lo Low (pH 4.5-6) 1.60 1.46 -50.23 6 9 1 133 452.601 7

Activity (Go SEA)

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