UCSF

ZINC36731976

Substance Information

In ZINC since Heavy atoms Benign functionality
November 13th, 2009 12 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) 1.53 4.65 -101.06 4 2 2 32 174.332 7
Hi High (pH 8-9.5) 1.53 4.27 -30.41 3 2 1 30 173.324 7
Mid Mid (pH 6-8) 1.53 2.71 -40.76 3 2 1 31 173.324 7

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0870765A1; US5981557 IBM Patent Data

Activity (Go SEA)

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