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ZINC Item

Suppliers, Protomers, & Similar Substances

11797911

Analogs

11958650
11958657
11958660
11958667

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-[2-(2-dimethylaminoethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3S)-3-[2-(2-dimethylaminoeth…

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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)	2.32	1.62	-70.06	1	6	0	72	343.379	6	↓ MOL2 SDF SMILES Flexibase

11797912

Analogs

11958650
11958657
11958660
11958667

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-[2-(2-dimethylaminoethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3R)-3-[2-(2-dimethylaminoeth…

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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)	2.32	2.29	-35.28	1	6	0	72	343.379	6	↓ MOL2 SDF SMILES Flexibase

11797915

Analogs

11958650
11958657
11958660
11958667

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-[2-(2-dimethylaminoethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3S)-3-[2-(2-dimethylaminoeth…

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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)	2.32	2.16	-48.2	1	6	0	72	343.379	6	↓ MOL2 SDF SMILES Flexibase

11797917

Analogs

11958650
11958657
11958660
11958667

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-[2-(2-dimethylaminoethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3R)-3-[2-(2-dimethylaminoeth…

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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)	2.32	1.62	-67.51	1	6	0	72	343.379	6	↓ MOL2 SDF SMILES Flexibase

11798502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-[2-(2-dimethylaminoethoxy)-3-methoxy-phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3S)-3-[2-(2-dimethylaminoeth…

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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)	2.13	1.98	-62.22	1	7	0	82	373.405	7	↓ MOL2 SDF SMILES Flexibase

11798504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-[2-(2-dimethylaminoethoxy)-3-methoxy-phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3R)-3-[2-(2-dimethylaminoeth…

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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)	2.13	1.92	-43.13	1	7	0	82	373.405	7	↓ MOL2 SDF SMILES Flexibase

11798506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-[2-(2-dimethylaminoethoxy)-3-methoxy-phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3S)-3-[2-(2-dimethylaminoeth…

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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)	2.13	2.59	-39.39	1	7	0	82	373.405	7	↓ MOL2 SDF SMILES Flexibase

11798508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-[2-(2-dimethylaminoethoxy)-3-methoxy-phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3R)-3-[2-(2-dimethylaminoeth…

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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)	2.13	2.03	-65.42	1	7	0	82	373.405	7	↓ MOL2 SDF SMILES Flexibase

11798560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-(5-chloro-2-pentoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3S)-3-(5-chloro-2-pentoxy-ph…

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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)	4.89	1.11	-52.93	0	5	-1	68	375.828	7	↓ MOL2 SDF SMILES Flexibase

11798563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-(5-chloro-2-pentoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3R)-3-(5-chloro-2-pentoxy-ph…

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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)	4.89	1.66	-50.47	0	5	-1	68	375.828	7	↓ MOL2 SDF SMILES Flexibase

11798564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-(5-chloro-2-pentoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3S)-3-(5-chloro-2-pentoxy-ph…

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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)	4.89	1.67	-50.49	0	5	-1	68	375.828	7	↓ MOL2 SDF SMILES Flexibase

11798567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-(5-chloro-2-pentoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3R)-3-(5-chloro-2-pentoxy-ph…

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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)	4.89	1.11	-52.91	0	5	-1	68	375.828	7	↓ MOL2 SDF SMILES Flexibase

11800344

Analogs

11833547
11833549
11833552
11833554

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-(3-bromo-4-ethoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3S)-3-(3-bromo-4-ethoxy-phen…

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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)	3.45	0.15	-53.68	0	5	-1	68	378.198	4	↓ MOL2 SDF SMILES Flexibase

11800345

Analogs

11833547
11833549
11833552
11833554

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-(3-bromo-4-ethoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3R)-3-(3-bromo-4-ethoxy-phen…

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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)	3.45	0.22	-49.99	0	5	-1	68	378.198	4	↓ MOL2 SDF SMILES Flexibase

11800346

Analogs

11833547
11833549
11833552
11833554

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-(3-bromo-4-ethoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3S)-3-(3-bromo-4-ethoxy-phen…

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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)	3.45	0.21	-47.34	0	5	-1	68	378.198	4	↓ MOL2 SDF SMILES Flexibase

11800348

Analogs

11833547
11833549
11833552
11833554

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-(3-bromo-4-ethoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3R)-3-(3-bromo-4-ethoxy-phen…

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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)	3.45	0.15	-48.38	0	5	-1	68	378.198	4	↓ MOL2 SDF SMILES Flexibase

11800535

Analogs

11828879
11828886
11828889
11831206
11831208

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-(3-methoxy-2-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3S)-3-(3-methoxy-2-propoxy-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	1.38	-54.6	0	6	-1	77	343.355	6	↓ MOL2 SDF SMILES Flexibase

11800536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-(3-methoxy-2-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3R)-3-(3-methoxy-2-propoxy-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	1.34	-54.55	0	6	-1	77	343.355	6	↓ MOL2 SDF SMILES Flexibase

11800537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-(3-methoxy-2-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3S)-3-(3-methoxy-2-propoxy-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	1.86	-59.18	0	6	-1	77	343.355	6	↓ MOL2 SDF SMILES Flexibase

11800539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-(3-methoxy-2-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3R)-3-(3-methoxy-2-propoxy-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	1.39	-54.53	0	6	-1	77	343.355	6	↓ MOL2 SDF SMILES Flexibase

11800794

Analogs

11823523
11823526
11823530
11823532
11959634

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-(4-methoxy-3-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3S)-3-(4-methoxy-3-propoxy-p…

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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)	2.81	1.23	-51.71	0	6	-1	77	343.355	6	↓ MOL2 SDF SMILES Flexibase

11800796

Analogs

11823523
11823526
11823530
11823532
11959634

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-(4-methoxy-3-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3R)-3-(4-methoxy-3-propoxy-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	1.3	-52.92	0	6	-1	77	343.355	6	↓ MOL2 SDF SMILES Flexibase

11800798

Analogs

11823523
11823526
11823530
11823532
11959634

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-(4-methoxy-3-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3S)-3-(4-methoxy-3-propoxy-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	1.28	-52.91	0	6	-1	77	343.355	6	↓ MOL2 SDF SMILES Flexibase

11800799

Analogs

11823523
11823526
11823530
11823532
11959634

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-(4-methoxy-3-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3R)-3-(4-methoxy-3-propoxy-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	1.24	-52.02	0	6	-1	77	343.355	6	↓ MOL2 SDF SMILES Flexibase

11800958

Analogs

11832083
11832085
11832088
11832092

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-(5-chloro-2-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3S)-3-(5-chloro-2-propoxy-ph…

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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)	3.83	0.86	-53.09	0	5	-1	68	347.774	5	↓ MOL2 SDF SMILES Flexibase

11800960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-(5-chloro-2-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3R)-3-(5-chloro-2-propoxy-ph…

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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)	3.83	1.42	-50.32	0	5	-1	68	347.774	5	↓ MOL2 SDF SMILES Flexibase

11800962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-(5-chloro-2-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3S)-3-(5-chloro-2-propoxy-ph…

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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)	3.83	1.43	-50.22	0	5	-1	68	347.774	5	↓ MOL2 SDF SMILES Flexibase

11800964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-(5-chloro-2-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3R)-3-(5-chloro-2-propoxy-ph…

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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)	3.83	0.87	-53.1	0	5	-1	68	347.774	5	↓ MOL2 SDF SMILES Flexibase

11804247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-(4-hexoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3S)-3-(4-hexoxyphenyl)-2,3-d…

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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)	4.79	1.27	-51.24	0	5	-1	68	355.41	8	↓ MOL2 SDF SMILES Flexibase

11804248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-(4-hexoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3R)-3-(4-hexoxyphenyl)-2,3-d…

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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)	4.79	1.34	-49.45	0	5	-1	68	355.41	8	↓ MOL2 SDF SMILES Flexibase

11804249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-(4-hexoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3S)-3-(4-hexoxyphenyl)-2,3-d…

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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)	4.79	1.34	-49.47	0	5	-1	68	355.41	8	↓ MOL2 SDF SMILES Flexibase

11804250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-(4-hexoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3R)-3-(4-hexoxyphenyl)-2,3-d…

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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)	4.79	1.28	-51.53	0	5	-1	68	355.41	8	↓ MOL2 SDF SMILES Flexibase

11822286

Analogs

11822288
11822290
11822291

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-(2-hexoxy-3-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3S)-3-(2-hexoxy-3-methoxy-ph…

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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)	4.55	1.74	-54.44	0	6	-1	77	385.436	9	↓ MOL2 SDF SMILES Flexibase

11822288

Analogs

11822290
11822291
11822286

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-(2-hexoxy-3-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3R)-3-(2-hexoxy-3-methoxy-ph…

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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)	4.55	1.71	-55.18	0	6	-1	77	385.436	9	↓ MOL2 SDF SMILES Flexibase

11822290

Analogs

11822291
11822286
11822288

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-(2-hexoxy-3-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3S)-3-(2-hexoxy-3-methoxy-ph…

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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)	4.55	2.23	-59.37	0	6	-1	77	385.436	9	↓ MOL2 SDF SMILES Flexibase

11822291

Analogs

11822286
11822288
11822290

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-(2-hexoxy-3-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3R)-3-(2-hexoxy-3-methoxy-ph…

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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)	4.55	1.75	-54.33	0	6	-1	77	385.436	9	↓ MOL2 SDF SMILES Flexibase

11823523

Analogs

11823526
11823530
11823532
11860881
11959634

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-(3-ethoxy-4-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3S)-3-(3-ethoxy-4-propoxy-ph…

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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	1.24	-52.06	0	6	-1	77	357.382	7	↓ MOL2 SDF SMILES Flexibase

11823526

Analogs

11823530
11823532
11860881
11959634
11959638

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-(3-ethoxy-4-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3R)-3-(3-ethoxy-4-propoxy-ph…

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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	1.31	-52.36	0	6	-1	77	357.382	7	↓ MOL2 SDF SMILES Flexibase

11823530

Analogs

11823532
11860881
11959634
11959638
11959644

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-(3-ethoxy-4-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3S)-3-(3-ethoxy-4-propoxy-ph…

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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	1.29	-52.41	0	6	-1	77	357.382	7	↓ MOL2 SDF SMILES Flexibase

11823532

Analogs

11860881
11959634
11959638
11959644
11959648

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-(3-ethoxy-4-propoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3R)-3-(3-ethoxy-4-propoxy-ph…

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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	1.25	-52.36	0	6	-1	77	357.382	7	↓ MOL2 SDF SMILES Flexibase

11824077

Analogs

11824081
11824085
11824089

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-(2-butoxy-4-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3S)-3-(2-butoxy-4-methoxy-ph…

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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)	3.76	1.16	-53.17	0	6	-1	77	357.382	7	↓ MOL2 SDF SMILES Flexibase

11824081

Analogs

11824085
11824089
11824077

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-(2-butoxy-4-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3R)-3-(2-butoxy-4-methoxy-ph…

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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)	3.76	1.69	-55.04	0	6	-1	77	357.382	7	↓ MOL2 SDF SMILES Flexibase

11824085

Analogs

11824089
11824077
11824081

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-(2-butoxy-4-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3S)-3-(2-butoxy-4-methoxy-ph…

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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)	3.76	1.72	-54.79	0	6	-1	77	357.382	7	↓ MOL2 SDF SMILES Flexibase

11824089

Analogs

11824077
11824081
11824085

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-(2-butoxy-4-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3R)-3-(2-butoxy-4-methoxy-ph…

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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)	3.76	1.16	-53.14	0	6	-1	77	357.382	7	↓ MOL2 SDF SMILES Flexibase

11824619

Analogs

11824622
11824625
11824628

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-[2-(3-dimethylaminopropoxy)-3-methoxy-phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3S)-3-[2-(3-dimethylaminopro…

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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)	2.40	1.95	-71.24	1	7	0	82	387.432	8	↓ MOL2 SDF SMILES Flexibase

11824622

Analogs

11824625
11824628
11824619

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-[2-(3-dimethylaminopropoxy)-3-methoxy-phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3R)-3-[2-(3-dimethylaminopro…

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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)	2.40	1.92	-53.19	1	7	0	82	387.432	8	↓ MOL2 SDF SMILES Flexibase

11824625

Analogs

11824628
11824619
11824622

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-[2-(3-dimethylaminopropoxy)-3-methoxy-phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3S)-3-[2-(3-dimethylaminopro…

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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)	2.40	2.44	-61.78	1	7	0	82	387.432	8	↓ MOL2 SDF SMILES Flexibase

11824628

Analogs

11824619
11824622
11824625

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-[2-(3-dimethylaminopropoxy)-3-methoxy-phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2R,3R)-3-[2-(3-dimethylaminopro…

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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)	2.40	1.97	-71.29	1	7	0	82	387.432	8	↓ MOL2 SDF SMILES Flexibase

11824830

Analogs

11824833
11824837
11824839

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-[4-(3-dimethylaminopropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3S)-3-[4-(3-dimethylaminopro…

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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)	2.64	1.48	-70.41	1	6	0	72	357.406	7	↓ MOL2 SDF SMILES Flexibase

11824833

Analogs

11824837
11824839
11824830

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-[4-(3-dimethylaminopropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic (2S,3R)-3-[4-(3-dimethylaminopro…

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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)	2.64	1.55	-73	1	6	0	72	357.406	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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