UCSF

ZINC81161793

Substance Information

In ZINC since Heavy atoms Benign functionality
November 27th, 2012 10 No

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) -0.23 2.96 -90.52 1 5 -1 77 168.109 4
Hi High (pH 8-9.5) -0.23 1.76 -140.13 0 5 -2 76 167.101 4

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0197613A2; EP0200250A2; EP0200250B1; EP0406810B1; EP0415371A2; EP0415371A3; US4827037; US5124379 IBM Patent Data

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

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