UCSF

ZINC65531780

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 19th, 2011 29 Yes

Popular Name: (7S)-6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-7-methyl-4-(4-pyridyl)-5,7-dihydropyrrolo[3,4-d]pyri (7S)-6-[(7-methoxy-1,3-benzodiox…

Find On: PubMed — Wikipedia — Google

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) 1.66 4.9 -14.74 2 8 0 96 391.431 4 ↓
Mid Mid (pH 6-8) 1.66 7.24 -58.57 3 8 1 97 392.439 4 ↓
Lo Low (pH 4.5-6) 1.66 7.69 -109.84 4 8 2 98 393.447 4 ↓

Activity (Go SEA)

Rings

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

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