ZINC 12

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ZINC Item

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48628977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-2,3-dihydrobenzofuran-5-yl-[(3R)-tetrahydrofuran-3-yl]methanol (R)-2,3-dihydrobenzofuran-5-yl-[…

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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)	1.64	2.8	-6.18	1	3	0	39	220.268	2	↓ MOL2 SDF SMILES Flexibase

48628979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-2,3-dihydrobenzofuran-5-yl-[(3R)-tetrahydrofuran-3-yl]methanol (S)-2,3-dihydrobenzofuran-5-yl-[…

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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)	1.64	2.58	-6.6	1	3	0	39	220.268	2	↓ MOL2 SDF SMILES Flexibase

48628981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-2,3-dihydrobenzofuran-5-yl-[(3S)-tetrahydrofuran-3-yl]methanol (R)-2,3-dihydrobenzofuran-5-yl-[…

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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)	1.64	2.67	-6.71	1	3	0	39	220.268	2	↓ MOL2 SDF SMILES Flexibase

48628983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-2,3-dihydrobenzofuran-5-yl-[(3S)-tetrahydrofuran-3-yl]methanol (S)-2,3-dihydrobenzofuran-5-yl-[…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	2.89	-6.48	1	3	0	39	220.268	2	↓ MOL2 SDF SMILES Flexibase

48629380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(2R)-2-methyl-2,3-dihydrobenzofuran-5-yl]-[(3R)-tetrahydrofuran-3-yl]methanol (R)-[(2R)-2-methyl-2,3-dihydrobe…

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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)	2.00	3.55	-6.05	1	3	0	39	234.295	2	↓ MOL2 SDF SMILES Flexibase

48629382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(2S)-2-methyl-2,3-dihydrobenzofuran-5-yl]-[(3R)-tetrahydrofuran-3-yl]methanol (R)-[(2S)-2-methyl-2,3-dihydrobe…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	3.52	-5.96	1	3	0	39	234.295	2	↓ MOL2 SDF SMILES Flexibase

48629383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(2R)-2-methyl-2,3-dihydrobenzofuran-5-yl]-[(3R)-tetrahydrofuran-3-yl]methanol (S)-[(2R)-2-methyl-2,3-dihydrobe…

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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)	2.00	3.32	-6.51	1	3	0	39	234.295	2	↓ MOL2 SDF SMILES Flexibase

48629385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(2S)-2-methyl-2,3-dihydrobenzofuran-5-yl]-[(3R)-tetrahydrofuran-3-yl]methanol (S)-[(2S)-2-methyl-2,3-dihydrobe…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	3.29	-6.45	1	3	0	39	234.295	2	↓ MOL2 SDF SMILES Flexibase

48629677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(R)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-2,3-dihydrobenzofuran 5-[(R)-chloro-[(3R)-tetrahydrofu…

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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)	3.01	6	-6.48	0	2	0	18	238.714	2	↓ MOL2 SDF SMILES Flexibase

48629679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(S)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-2,3-dihydrobenzofuran 5-[(S)-chloro-[(3R)-tetrahydrofu…

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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)	3.01	5.97	-5.76	0	2	0	18	238.714	2	↓ MOL2 SDF SMILES Flexibase

48629680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(R)-chloro-[(3S)-tetrahydrofuran-3-yl]methyl]-2,3-dihydrobenzofuran 5-[(R)-chloro-[(3S)-tetrahydrofu…

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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)	3.01	5.94	-5.78	0	2	0	18	238.714	2	↓ MOL2 SDF SMILES Flexibase

48629682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(S)-chloro-[(3S)-tetrahydrofuran-3-yl]methyl]-2,3-dihydrobenzofuran 5-[(S)-chloro-[(3S)-tetrahydrofu…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	5.98	-6.08	0	2	0	18	238.714	2	↓ MOL2 SDF SMILES Flexibase

48629903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-[(R)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-2-methyl-2,3-dihydrobenzofuran (2R)-5-[(R)-chloro-[(3R)-tetrahy…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	6.74	-6.48	0	2	0	18	252.741	2	↓ MOL2 SDF SMILES Flexibase

48629904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-[(R)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-2-methyl-2,3-dihydrobenzofuran (2S)-5-[(R)-chloro-[(3R)-tetrahy…

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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)	3.38	6.71	-6.43	0	2	0	18	252.741	2	↓ MOL2 SDF SMILES Flexibase

48629905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-[(S)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-2-methyl-2,3-dihydrobenzofuran (2R)-5-[(S)-chloro-[(3R)-tetrahy…

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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)	3.38	6.71	-5.84	0	2	0	18	252.741	2	↓ MOL2 SDF SMILES Flexibase

48629906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-[(S)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-2-methyl-2,3-dihydrobenzofuran (2S)-5-[(S)-chloro-[(3R)-tetrahy…

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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)	3.38	6.68	-5.78	0	2	0	18	252.741	2	↓ MOL2 SDF SMILES Flexibase

48630064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(R)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-2,3-dihydrobenzofuran 5-[(R)-bromo-[(3R)-tetrahydrofur…

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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	6.05	-5.88	0	2	0	18	283.165	2	↓ MOL2 SDF SMILES Flexibase

48630065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(S)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-2,3-dihydrobenzofuran 5-[(S)-bromo-[(3R)-tetrahydrofur…

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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	6.04	-5.46	0	2	0	18	283.165	2	↓ MOL2 SDF SMILES Flexibase

48630066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(R)-bromo-[(3S)-tetrahydrofuran-3-yl]methyl]-2,3-dihydrobenzofuran 5-[(R)-bromo-[(3S)-tetrahydrofur…

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)	3.14	5.99	-5.49	0	2	0	18	283.165	2	↓ MOL2 SDF SMILES Flexibase

48630067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(S)-bromo-[(3S)-tetrahydrofuran-3-yl]methyl]-2,3-dihydrobenzofuran 5-[(S)-bromo-[(3S)-tetrahydrofur…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	6.06	-5.82	0	2	0	18	283.165	2	↓ MOL2 SDF SMILES Flexibase

48630272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-[(R)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-2-methyl-2,3-dihydrobenzofuran (2R)-5-[(R)-bromo-[(3R)-tetrahyd…

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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)	3.51	6.8	-5.76	0	2	0	18	297.192	2	↓ MOL2 SDF SMILES Flexibase

48630273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-[(R)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-2-methyl-2,3-dihydrobenzofuran (2S)-5-[(R)-bromo-[(3R)-tetrahyd…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.51	6.77	-5.76	0	2	0	18	297.192	2	↓ MOL2 SDF SMILES Flexibase

48630274

Analogs

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Popular Name: (2R)-5-[(S)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-2-methyl-2,3-dihydrobenzofuran (2R)-5-[(S)-bromo-[(3R)-tetrahyd…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.51	6.79	-5.56	0	2	0	18	297.192	2	↓ MOL2 SDF SMILES Flexibase

48630275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-[(S)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-2-methyl-2,3-dihydrobenzofuran (2S)-5-[(S)-bromo-[(3R)-tetrahyd…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.51	6.76	-5.45	0	2	0	18	297.192	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20652
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 = 20652 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20652&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": "20652"        

    });
</script>

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