UCSF

ZINC87493271

Substance Information

In ZINC since Heavy atoms Benign functionality
March 20th, 2013 22 Yes

CAS Number: [76757-91-0]

Other Names:

MFCD00065601

Download: MOL2 SDF SMILES Flexibase

Annotations

None

Vendors

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) -0.13 6.88 -35.44 3 6 0 103 309.362 8
Hi High (pH 8-9.5) 0.26 2.95 -95.79 9 11 2 178 482.52 6
Hi High (pH 8-9.5) -0.13 6.49 -44.73 2 6 -1 102 308.354 8

Activity (Go SEA)

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

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