UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid hydrochloride 2-oxa-7-azaspiro[4.4]nonane-9-ca…

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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) -0.24 1.81 -57.35 2 4 0 66 171.196 1 ↓
Hi High (pH 8-9.5) -0.24 0.35 -44.17 1 4 -1 61 170.188 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid hydrochloride 2-oxa-7-azaspiro[4.4]nonane-9-ca…

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) -0.24 1.77 -59.65 2 4 0 66 171.196 1 ↓
Hi High (pH 8-9.5) -0.24 0.33 -46.74 1 4 -1 61 170.188 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid hydrochloride 2-oxa-7-azaspiro[4.4]nonane-9-ca…

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) -0.24 1.79 -54.42 2 4 0 66 171.196 1 ↓
Hi High (pH 8-9.5) -0.24 0.34 -43.7 1 4 -1 61 170.188 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid hydrochloride 2-oxa-7-azaspiro[4.4]nonane-9-ca…

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) -0.24 1.78 -62.01 2 4 0 66 171.196 1 ↓
Hi High (pH 8-9.5) -0.24 0.33 -49.6 1 4 -1 61 170.188 1 ↓

Parameters Provided:

ring.id = 260701
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 = 260701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=260701&filter.purchasability=annotated

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