UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-methyl-4-[2-(3-methylphenoxy)ethyl]-1,4-benzoxazin-3-one 6-methyl-4-[2-(3-methylphenoxy)e…

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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) 3.76 8.58 -7.68 0 4 0 39 297.354 4 ↓

Analogs

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Popular Name: 4-[2-(4-methylphenoxy)ethyl]-1,4-benzoxazin-3-one 4-[2-(4-methylphenoxy)ethyl]-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) 3.36 7.91 -7.69 0 4 0 39 283.327 4 ↓

Analogs

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Popular Name: 6-chloro-4-[2-(4-methylphenoxy)ethyl]-1,4-benzoxazin-3-one 6-chloro-4-[2-(4-methylphenoxy)e…

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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) 4.01 8.72 -9.82 0 4 0 39 317.772 4 ↓

Analogs

5747475
5747475
4898663
4898663

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Popular Name: 6-methyl-4-[2-(4-methylphenoxy)ethyl]-1,4-benzoxazin-3-one 6-methyl-4-[2-(4-methylphenoxy)e…

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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) 3.79 8.58 -7.55 0 4 0 39 297.354 4 ↓

Analogs

34974365
34974365

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Popular Name: 6-chloro-4-[2-(4-chlorophenoxy)ethyl]-1,4-benzoxazin-3-one 6-chloro-4-[2-(4-chlorophenoxy)e…

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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) 4.25 8.57 -8.87 0 4 0 39 338.19 4 ↓

Analogs

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Popular Name: 4-[2-(4-chlorophenoxy)ethyl]-6-methyl-1,4-benzoxazin-3-one 4-[2-(4-chlorophenoxy)ethyl]-6-m…

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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) 4.01 8.72 -10.12 0 4 0 39 317.772 4 ↓

Analogs

33755770
33755770
33755771
33755771
33755772
33755772
33755773
33755773
33755774
33755774

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Popular Name: (2R)-6-chloro-4-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1,4-benzoxazin-3-one (2R)-6-chloro-4-[2-(4-methoxyphe…

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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) 3.99 7.87 -7.28 0 5 0 48 347.798 5 ↓

Analogs

33755770
33755770
33755771
33755771
33755772
33755772
33755773
33755773
33755774
33755774

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Popular Name: (2S)-6-chloro-4-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1,4-benzoxazin-3-one (2S)-6-chloro-4-[2-(4-methoxyphe…

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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) 3.99 8.05 -10.4 0 5 0 48 347.798 5 ↓

Analogs

5747475
5747475
4898663
4898663

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(4-methoxyphenoxy)ethyl]-6-methyl-1,4-benzoxazin-3-one 4-[2-(4-methoxyphenoxy)ethyl]-6-…

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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) 3.39 7.21 -8.61 0 5 0 48 313.353 5 ↓

Analogs

40309327
40309327
11757433
11757433
16692526
16692526
12295606
12295606

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Popular Name: 4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one 4-[2-(3-aminophenoxy)ethyl]-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) 1.97 5.4 -12.41 2 5 0 65 284.315 4 ↓

Parameters Provided:

ring.id = 27038
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 = 27038 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=27038&filter.purchasability=annotated

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