UCSF

ZINC04334733

Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2005 22 Yes

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) 1.31 4.32 -45.09 2 7 0 96 317.374 4
Ref Reference (pH 7) 1.49 4.29 -46.95 2 7 0 95 317.374 3
Hi High (pH 8-9.5) 1.49 3.82 -46.47 1 7 -1 94 316.366 3
Hi High (pH 8-9.5) 1.31 3.85 -56.88 1 7 -1 95 316.366 4
Hi High (pH 8-9.5) 1.49 3.82 -56.09 1 7 -1 94 316.366 3
Mid Mid (pH 6-8) 1.49 4.09 -48.35 3 7 1 97 318.382 3
Lo Low (pH 4.5-6) 1.31 4.32 -46 2 7 0 96 317.374 4
Lo Low (pH 4.5-6) 1.31 4.06 -16.4 2 7 0 93 317.374 4
Lo Low (pH 4.5-6) 1.31 3.49 -14.97 2 7 0 93 317.374 4
Lo Low (pH 4.5-6) 1.31 3.97 -44 3 7 1 94 318.382 4

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

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