ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

8271550

Analogs

8271558

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl)methyl]-2-(2-isopropylphenoxy)-acetamide N-[(5-ethoxy-2-methyl-2,3-dihydr…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	0.16	-13.14	1	5	0	56	383.488	8	↓ MOL2 SDF SMILES Flexibase

8271558

Analogs

8271550

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl)methyl]-2-(2-isopropylphenoxy)-acetamide N-[(5-ethoxy-2-methyl-2,3-dihydr…

Find On: PubMed — Wikipedia — Google

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	0.16	-13.24	1	5	0	56	383.488	8	↓ MOL2 SDF SMILES Flexibase

13411516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]benzoic 2-[2-[[(2R)-5-ethoxy-2-methyl-2,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	8.17	-75.77	1	7	-1	97	384.408	8	↓ MOL2 SDF SMILES Flexibase

13411519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]benzoic 2-[2-[[(2S)-5-ethoxy-2-methyl-2,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	8.17	-75.9	1	7	-1	97	384.408	8	↓ MOL2 SDF SMILES Flexibase

13413687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]benzoic 4-[2-[[(2R)-5-ethoxy-2-methyl-2,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	7.68	-57.89	1	7	-1	97	384.408	8	↓ MOL2 SDF SMILES Flexibase

13413690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]benzoic 4-[2-[[(2S)-5-ethoxy-2-methyl-2,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	7.69	-57.86	1	7	-1	97	384.408	8	↓ MOL2 SDF SMILES Flexibase

13419276

Analogs

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Popular Name: 3-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]benzoic 3-[2-[[(2R)-5-ethoxy-2-methyl-2,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	7.69	-65.27	1	7	-1	97	384.408	8	↓ MOL2 SDF SMILES Flexibase

13419277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]benzoic 3-[2-[[(2S)-5-ethoxy-2-methyl-2,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	7.67	-65.37	1	7	-1	97	384.408	8	↓ MOL2 SDF SMILES Flexibase

13420318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]-3-methoxy-benzoi 4-[2-[[(2R)-5-ethoxy-2-methyl-2,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	7.45	-59.09	1	8	-1	106	414.434	9	↓ MOL2 SDF SMILES Flexibase

13420319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]-3-methoxy-benzoi 4-[2-[[(2S)-5-ethoxy-2-methyl-2,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	7.44	-59.05	1	8	-1	106	414.434	9	↓ MOL2 SDF SMILES Flexibase

13421424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[[(2R)-5-ethoxy-2-methyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	8.48	-56.23	1	7	-1	97	398.435	9	↓ MOL2 SDF SMILES Flexibase

13421425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[[(2S)-5-ethoxy-2-methyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	8.48	-56.25	1	7	-1	97	398.435	9	↓ MOL2 SDF SMILES Flexibase

13422597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]benzene-1,3-dicar 4-[2-[[(2R)-5-ethoxy-2-methyl-2,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	7.8	-133.13	1	9	-2	137	427.409	9	↓ MOL2 SDF SMILES Flexibase

13422598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]benzene-1,3-dicar 4-[2-[[(2S)-5-ethoxy-2-methyl-2,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	7.81	-132.94	1	9	-2	137	427.409	9	↓ MOL2 SDF SMILES Flexibase

13423645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dichloro-4-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]benz 3,5-dichloro-4-[2-[[(2R)-5-ethox…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	8.9	-49.18	1	7	-1	97	453.298	8	↓ MOL2 SDF SMILES Flexibase

13423646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dichloro-4-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]benz 3,5-dichloro-4-[2-[[(2S)-5-ethox…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	8.88	-49.14	1	7	-1	97	453.298	8	↓ MOL2 SDF SMILES Flexibase

57941491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]benzamide 4-[2-[[(2R)-5-ethoxy-2-methyl-2,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.07	4.85	-17.97	3	7	0	100	384.432	8	↓ MOL2 SDF SMILES Flexibase

57941492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylamino]-2-oxo-ethoxy]benzamide 4-[2-[[(2S)-5-ethoxy-2-methyl-2,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.07	4.85	-17.95	3	7	0	100	384.432	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5884
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 = 5884 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5884&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "5884"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results