UCSF

ZINC20135881

Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2008 14 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) -3.07 2.65 -94.34 4 6 1 98 203.218 4
Mid Mid (pH 6-8) -3.07 2.13 -94.74 2 6 -1 100 201.202 4
Mid Mid (pH 6-8) -3.07 0.14 -50.29 3 6 0 97 202.21 4

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific
PUBCHEM_PATENT_ID US5627197 IBM Patent Data

Activity (Go SEA)

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