UCSF

ZINC21298368

Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2008 24 Yes

CAS Numbers: 181587-01-9 , [181587-01-9]

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) 2.94 6.18 -22.86 2 5 0 85 397.209 4

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0806895A1; EP1013170A1; US5814652; US5883112; US5952358; US6015910; US6057355; US6077860; US6087387; US6090751; WO1998028277A1; WO1998028278A1; WO2000046210A2; WO2000059862A2 IBM Patent Data

Activity (Go SEA)

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