UCSF

ZINC37249979

Substance Information

In ZINC since Heavy atoms Benign functionality
November 23rd, 2009 21 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) 1.72 5.5 -42.73 3 5 1 62 307.805 3
Hi High (pH 8-9.5) 2.18 2.93 -57.86 2 5 0 65 306.797 3
Mid Mid (pH 6-8) 2.18 4.11 -91.65 3 5 1 70 307.805 3
Mid Mid (pH 6-8) 1.72 4.3 -52.17 3 5 1 66 307.805 3
Lo Low (pH 4.5-6) 1.72 6.68 -121.09 4 5 2 67 308.813 3

Activity (Go SEA)

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

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