UCSF

ZINC13782735

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 25 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) 2.68 6.44 -43.76 2 6 1 63 362.475 5
Hi High (pH 8-9.5) 2.68 4.14 -47.63 0 6 -1 64 360.459 5
Mid Mid (pH 6-8) 2.68 4.09 -9.51 1 6 0 62 361.467 5

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO1998027081A1 IBM Patent Data

Activity (Go SEA)

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