ZINC 12

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ZINC Item

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41589491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropylidene-4-methyl-8-(p-tolylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 2-isopropylidene-4-methyl-8-(p-t…

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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)	4.30	8.49	-8.02	0	4	0	43	349.43	2	↓ MOL2 SDF SMILES Flexibase

41589495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2-chlorophenyl)methyl]-2-isopropylidene-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 8-[(2-chlorophenyl)methyl]-2-iso…

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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)	4.48	8.44	-9.1	0	4	0	43	369.848	2	↓ MOL2 SDF SMILES Flexibase

41589499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(4-fluorophenyl)methyl]-2-isopropylidene-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 8-[(4-fluorophenyl)methyl]-2-iso…

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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)	4.01	7.88	-9.37	0	4	0	43	353.393	2	↓ MOL2 SDF SMILES Flexibase

41589501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(4-chlorophenyl)methyl]-2-isopropylidene-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 8-[(4-chlorophenyl)methyl]-2-iso…

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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)	4.53	8.33	-8.67	0	4	0	43	369.848	2	↓ MOL2 SDF SMILES Flexibase

41589503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(3,4-dimethoxyphenyl)methyl]-2-isopropylidene-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-on 8-[(3,4-dimethoxyphenyl)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)	3.50	7.01	-11.99	0	6	0	61	395.455	4	↓ MOL2 SDF SMILES Flexibase

41644146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2,4-dichlorophenyl)methyl]-2-isopropylidene-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 8-[(2,4-dichlorophenyl)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)	5.13	8.94	-9.41	0	4	0	43	404.293	2	↓ MOL2 SDF SMILES Flexibase

41644149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(3,4-dichlorophenyl)methyl]-2-isopropylidene-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 8-[(3,4-dichlorophenyl)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)	5.13	8.78	-9.15	0	4	0	43	404.293	2	↓ MOL2 SDF SMILES Flexibase

41644158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropylidene-4-methyl-8-[(1S)-1-phenylethyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 2-isopropylidene-4-methyl-8-[(1S…

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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)	4.41	8.86	-7.04	0	4	0	43	349.43	2	↓ MOL2 SDF SMILES Flexibase

41644161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropylidene-4-methyl-8-[(1R)-1-phenylethyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 2-isopropylidene-4-methyl-8-[(1R…

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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)	4.41	8.7	-8.04	0	4	0	43	349.43	2	↓ MOL2 SDF SMILES Flexibase

41644191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-benzyl-2-isopropylidene-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 8-benzyl-2-isopropylidene-4-meth…

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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)	3.85	7.82	-8.03	0	4	0	43	335.403	2	↓ MOL2 SDF SMILES Flexibase

41644221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropylidene-8-[(4-methoxyphenyl)methyl]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 2-isopropylidene-8-[(4-methoxyph…

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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)	3.91	7.1	-9.8	0	5	0	52	365.429	3	↓ MOL2 SDF SMILES Flexibase

41644226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropylidene-8-[(2-methoxyphenyl)methyl]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 2-isopropylidene-8-[(2-methoxyph…

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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)	3.86	7.24	-9.42	0	5	0	52	365.429	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.86	10.14	-41.53	1	5	1	53	366.437	3	↓ MOL2 SDF SMILES Flexibase

41652009

Analogs

20623366
12442616
12442614

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropylidene-8-(p-tolylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 2-isopropylidene-8-(p-tolylmethy…

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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)	3.92	7.85	-8.13	0	4	0	43	335.403	2	↓ MOL2 SDF SMILES Flexibase

41652020

Analogs

20648504
20647485
13693816

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2-chlorophenyl)methyl]-2-isopropylidene-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 8-[(2-chlorophenyl)methyl]-2-iso…

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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)	4.10	7.79	-9.11	0	4	0	43	355.821	2	↓ MOL2 SDF SMILES Flexibase

41652032

Analogs

12442516
20623366

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(4-fluorophenyl)methyl]-2-isopropylidene-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 8-[(4-fluorophenyl)methyl]-2-iso…

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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)	3.64	7.24	-9.36	0	4	0	43	339.366	2	↓ MOL2 SDF SMILES Flexibase

41652038

Analogs

20623366
20648504
12442614

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(4-chlorophenyl)methyl]-2-isopropylidene-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 8-[(4-chlorophenyl)methyl]-2-iso…

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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)	4.15	7.7	-8.71	0	4	0	43	355.821	2	↓ MOL2 SDF SMILES Flexibase

41652043

Analogs

13728375
13691560

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(3,4-dimethoxyphenyl)methyl]-2-isopropylidene-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 8-[(3,4-dimethoxyphenyl)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)	3.12	6.36	-12.09	0	6	0	61	381.428	4	↓ MOL2 SDF SMILES Flexibase

41652069

Analogs

20648504
20647485
13693816

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2,4-dichlorophenyl)methyl]-2-isopropylidene-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 8-[(2,4-dichlorophenyl)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)	4.76	8.31	-9.41	0	4	0	43	390.266	2	↓ MOL2 SDF SMILES Flexibase

41652075

Analogs

9422808
20648504
20623366

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(3,4-dichlorophenyl)methyl]-2-isopropylidene-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 8-[(3,4-dichlorophenyl)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)	4.76	8.15	-9.28	0	4	0	43	390.266	2	↓ MOL2 SDF SMILES Flexibase

41652092

Analogs

12442504
20623366
12442614

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropylidene-8-[(1S)-1-phenylethyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 2-isopropylidene-8-[(1S)-1-pheny…

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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)	4.03	8.22	-7.06	0	4	0	43	335.403	2	↓ MOL2 SDF SMILES Flexibase

41652098

Analogs

12442504
20623366
12442614

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropylidene-8-[(1R)-1-phenylethyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 2-isopropylidene-8-[(1R)-1-pheny…

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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)	4.03	8.07	-7.96	0	4	0	43	335.403	2	↓ MOL2 SDF SMILES Flexibase

41652158

Analogs

20623366
12442614
12442616

Draw Identity 99% 90% 80% 70%

Popular Name: 8-benzyl-2-isopropylidene-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 8-benzyl-2-isopropylidene-7,9-di…

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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)	3.47	7.19	-8.04	0	4	0	43	321.376	2	↓ MOL2 SDF SMILES Flexibase

41652217

Analogs

20623366
12442614
12442616

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropylidene-8-[(4-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 2-isopropylidene-8-[(4-methoxyph…

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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)	3.53	6.48	-9.82	0	5	0	52	351.402	3	↓ MOL2 SDF SMILES Flexibase

41652227

Analogs

20623366
12442614
12442616

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropylidene-8-[(2-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one 2-isopropylidene-8-[(2-methoxyph…

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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)	3.48	6.61	-9.46	0	5	0	52	351.402	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 551218
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 = 551218 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=551218&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": "551218"        

    });
</script>

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