UCSF

ZINC98091771

Substance Information

In ZINC since Heavy atoms Benign functionality
August 14th, 2014 31 No

CAS Number: 149759-96-6

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) -0.35 7.43 -72.24 6 7 0 124 470.705 16
Hi High (pH 8-9.5) -0.35 6.02 -55.06 5 7 -1 119 469.697 16
Hi High (pH 8-9.5) -0.35 7.29 -55.57 6 7 0 121 470.705 16
Hi High (pH 8-9.5) -0.35 7.84 -73.7 6 7 -1 121 469.697 16
Mid Mid (pH 6-8) -0.35 7.77 -131.92 7 7 1 126 471.713 16

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.