UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]isochroman-1-one (3S)-3-[(2S,6R)-2,6-dimethylmorp…

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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) 1.67 7.34 -16.77 0 5 0 56 289.331 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]isochroman-1-one (3S)-3-[(2S,6S)-2,6-dimethylmorp…

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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) 1.67 7.5 -16.99 0 5 0 56 289.331 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]isochroman-1-one (3S)-3-[(2R,6R)-2,6-dimethylmorp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.67 7.51 -16.44 0 5 0 56 289.331 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(morpholine-4-carbonyl)isochroman-1-one (3R)-3-(morpholine-4-carbonyl)is…

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Activity (Go SEA)

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) 0.95 5.82 -17.55 0 5 0 56 261.277 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(morpholine-4-carbonyl)isochroman-1-one (3S)-3-(morpholine-4-carbonyl)is…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.95 5.86 -17.12 0 5 0 56 261.277 1 ↓

Parameters Provided:

ring.id = 334103
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 334103 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=334103&filter.purchasability=annotated

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