UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33755770
33755770
33755771
33755771
33755772
33755772
33755773
33755773
33755774
33755774

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Popular Name: 6-chloro-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one 6-chloro-4-(3-phenoxypropyl)-1,4…

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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) 3.84 8.29 -9.04 0 4 0 39 317.772 5 ↓

Analogs

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Popular Name: 6-chloro-4-[3-(4-methylphenoxy)propyl]-1,4-benzoxazin-3-one 6-chloro-4-[3-(4-methylphenoxy)p…

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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) 4.29 8.92 -8.52 0 4 0 39 331.799 5 ↓

Analogs

33755782
33755782
33755783
33755783
33755784
33755784

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Popular Name: 6-methyl-4-[3-(4-methylphenoxy)propyl]-1,4-benzoxazin-3-one 6-methyl-4-[3-(4-methylphenoxy)p…

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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) 4.06 9.06 -9.2 0 4 0 39 311.381 5 ↓

Analogs

33755770
33755770
33755771
33755771
33755772
33755772
33755773
33755773
33755774
33755774

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Popular Name: 6-chloro-4-[3-(4-chlorophenoxy)propyl]-1,4-benzoxazin-3-one 6-chloro-4-[3-(4-chlorophenoxy)p…

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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) 4.51 8.77 -8.07 0 4 0 39 352.217 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-4-[3-(3-methylphenoxy)propyl]-1,4-benzoxazin-3-one 6-chloro-4-[3-(3-methylphenoxy)p…

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) 4.26 8.92 -8.65 0 4 0 39 331.799 5 ↓

Analogs

33755778
33755778
33755779
33755779
33755780
33755780
33755781
33755781
33826812
33826812

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Popular Name: 6-chloro-4-[3-(4-methoxyphenoxy)propyl]-1,4-benzoxazin-3-one 6-chloro-4-[3-(4-methoxyphenoxy)…

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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) 3.89 7.59 -10.01 0 5 0 48 347.798 6 ↓

Parameters Provided:

ring.id = 27040
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 = 27040 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=27040&filter.purchasability=annotated

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