UCSF

ZINC86864890

Substance Information

In ZINC since Heavy atoms Benign functionality
March 12th, 2013 16 No

CAS Number: 882-33-7

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) 4.46 9.12 -109.25 0 0 -2 0 280.464 1
Lo Low (pH 4.5-6) 4.46 8.57 -41.74 0 0 -1 0 281.472 1
Lo Low (pH 4.5-6) 4.46 8.03 -5.82 0 0 0 0 282.48 1
Lo Low (pH 4.5-6) 4.46 8.57 -46.07 0 0 -1 0 281.472 1

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

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