UCSF

ZINC03098679

Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2004 27 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) 3.18 1.47 -15.71 3 7 0 113 404.469 6
Hi High (pH 8-9.5) 3.18 2.29 -119.83 1 7 -2 117 402.453 6
Mid Mid (pH 6-8) 3.18 2.23 -45.92 2 7 -1 115 403.461 6
Mid Mid (pH 6-8) 3.18 3.63 -47.36 2 7 -1 115 403.461 6
Mid Mid (pH 6-8) 3.18 1.53 -51.36 2 7 -1 115 403.461 6

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0280330A2; EP0280330B1; EP0283938A1; EP0283938B1; EP0284081B1; EP0316955A2; US4874689; US4946771; US4960688 IBM Patent Data

Activity (Go SEA)

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