ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13260645

Analogs

13170590
13170591

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(2-ethoxyphenoxy)propanoyl]piperidine-3-carboxylic (3R)-1-[3-(2-ethoxyphenoxy)propa…

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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)	1.62	7.52	-56.75	0	6	-1	79	320.365	7	↓ MOL2 SDF SMILES Flexibase

13260646

Analogs

13170590
13170591

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(2-ethoxyphenoxy)propanoyl]piperidine-3-carboxylic (3S)-1-[3-(2-ethoxyphenoxy)propa…

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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)	1.62	7.52	-56.75	0	6	-1	79	320.365	7	↓ MOL2 SDF SMILES Flexibase

13261833

Analogs

13167156

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(2-ethoxyphenoxy)propanoyl]piperidine-4-carboxylic 1-[3-(2-ethoxyphenoxy)propanoyl]…

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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)	1.62	7.51	-52.73	0	6	-1	79	320.365	7	↓ MOL2 SDF SMILES Flexibase

36966365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic (2R)-1-[3-(4-methylphenoxy)propa…

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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)	0.75	9.45	-64.13	0	5	-1	70	290.339	5	↓ MOL2 SDF SMILES Flexibase

36966366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic (2S)-1-[3-(4-methylphenoxy)propa…

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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)	0.75	9.38	-63.8	0	5	-1	70	290.339	5	↓ MOL2 SDF SMILES Flexibase

36974648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic (3S)-1-[3-(4-bromophenoxy)propan…

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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)	2.44	8.23	-52.27	0	5	-1	70	355.208	5	↓ MOL2 SDF SMILES Flexibase

36974650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic (3R)-1-[3-(4-bromophenoxy)propan…

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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)	2.44	8.19	-51.76	0	5	-1	70	355.208	5	↓ MOL2 SDF SMILES Flexibase

36974752

Analogs

45357273

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(4-fluorophenoxy)propanoyl]piperidine-2-carboxylic (2R)-1-[3-(4-fluorophenoxy)propa…

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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)	0.46	8.84	-62.16	0	5	-1	70	294.302	5	↓ MOL2 SDF SMILES Flexibase

36974754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(4-fluorophenoxy)propanoyl]piperidine-2-carboxylic (2S)-1-[3-(4-fluorophenoxy)propa…

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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)	0.46	8.77	-61.8	0	5	-1	70	294.302	5	↓ MOL2 SDF SMILES Flexibase

36974769

Analogs

46186356
46186359

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(2-chlorophenoxy)propanoyl]piperidine-2-carboxylic (2R)-1-[3-(2-chlorophenoxy)propa…

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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)	0.93	9.33	-62.2	0	5	-1	70	310.757	5	↓ MOL2 SDF SMILES Flexibase

36974772

Analogs

46186356
46186359

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(2-chlorophenoxy)propanoyl]piperidine-2-carboxylic (2S)-1-[3-(2-chlorophenoxy)propa…

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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)	0.93	9.26	-61.89	0	5	-1	70	310.757	5	↓ MOL2 SDF SMILES Flexibase

58343457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(4-isopropylphenoxy)propanoyl]-N,N-dimethyl-piperidine-4-carboxamide 1-[3-(4-isopropylphenoxy)propano…

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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	9	-16.26	0	5	0	50	346.471	6	↓ MOL2 SDF SMILES Flexibase

58344642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[3-(4-isopropylphenoxy)propanoyl]-4-piperidyl]methyl]acetamide N-[[1-[3-(4-isopropylphenoxy)pro…

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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)	3.05	8.06	-14.77	1	5	0	59	346.471	7	↓ MOL2 SDF SMILES Flexibase

60489590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(4-chlorophenoxy)propanoyl]piperidine-3-carboxamide (3R)-1-[3-(4-chlorophenoxy)propa…

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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)	1.80	4.24	-11.05	2	5	0	73	310.781	5	↓ MOL2 SDF SMILES Flexibase

62842099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-(3-phenoxypropanoyl)piperidine-4-carboxylic 4-methyl-1-(3-phenoxypropanoyl)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)	1.88	7.88	-49.9	0	5	-1	70	290.339	5	↓ MOL2 SDF SMILES Flexibase

62868294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(3-phenoxypropanoyl)piperidine-3-carboxylic (3S)-3-methyl-1-(3-phenoxypropan…

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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)	1.88	8.32	-53.65	0	5	-1	70	290.339	5	↓ MOL2 SDF SMILES Flexibase

62868295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(3-phenoxypropanoyl)piperidine-3-carboxylic (3R)-3-methyl-1-(3-phenoxypropan…

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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)	1.88	8.34	-53.51	0	5	-1	70	290.339	5	↓ MOL2 SDF SMILES Flexibase

62951561

Analogs

40292040

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminophenoxy)-1-(4-ethyl-4-methyl-1-piperidyl)propan-1-one 3-(2-aminophenoxy)-1-(4-ethyl-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	6.44	-8.24	2	4	0	56	290.407	5	↓ MOL2 SDF SMILES Flexibase

62951563

Analogs

40292041

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenoxy)-1-(4-ethyl-4-methyl-1-piperidyl)propan-1-one 3-(4-aminophenoxy)-1-(4-ethyl-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	6.32	-8.24	2	4	0	56	290.407	5	↓ MOL2 SDF SMILES Flexibase

62951565

Analogs

40292042

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-aminophenoxy)-1-(4-ethyl-4-methyl-1-piperidyl)propan-1-one 3-(3-aminophenoxy)-1-(4-ethyl-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	6.32	-8.43	2	4	0	56	290.407	5	↓ MOL2 SDF SMILES Flexibase

66842465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[3-(2-chlorophenoxy)propanoyl]-4-piperidyl]-N-methyl-ethanesulfonamide N-[1-[3-(2-chlorophenoxy)propano…

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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)	2.42	6.22	-16.95	0	6	0	67	388.917	7	↓ MOL2 SDF SMILES Flexibase

66842720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[3-(4-isopropylphenoxy)propanoyl]-4-piperidyl]-N-methyl-ethanesulfonamide N-[1-[3-(4-isopropylphenoxy)prop…

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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)	3.30	7.59	-17.07	0	6	0	67	396.553	8	↓ MOL2 SDF SMILES Flexibase

66844059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[3-(2-chlorophenoxy)propanoyl]-4-piperidyl]-N-ethyl-methanesulfonamide N-[1-[3-(2-chlorophenoxy)propano…

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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)	2.42	6.02	-17.16	0	6	0	67	388.917	7	↓ MOL2 SDF SMILES Flexibase

69516914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(2,3-dichlorophenoxy)propanoyl]piperidine-3-carboxamide (3S)-1-[3-(2,3-dichlorophenoxy)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)	2.38	4.74	-11.88	2	5	0	73	345.226	5	↓ MOL2 SDF SMILES Flexibase

69516917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(2,3-dichlorophenoxy)propanoyl]piperidine-3-carboxamide (3R)-1-[3-(2,3-dichlorophenoxy)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)	2.38	4.74	-11.89	2	5	0	73	345.226	5	↓ MOL2 SDF SMILES Flexibase

66854992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[1-[3-(2,3,5-trimethylphenoxy)propanoyl]-4-piperidyl]methanesulfonamide N-ethyl-N-[1-[3-(2,3,5-trimethyl…

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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)	2.99	7.43	-17.96	0	6	0	67	396.553	7	↓ MOL2 SDF SMILES Flexibase

66855003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[1-[3-(4-isopropylphenoxy)propanoyl]-4-piperidyl]methanesulfonamide N-ethyl-N-[1-[3-(4-isopropylphen…

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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)	3.30	7.39	-17.05	0	6	0	67	396.553	8	↓ MOL2 SDF SMILES Flexibase

65538454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(4-isopropylphenoxy)propanoyl]piperidine-3-carboxamide (3S)-1-[3-(4-isopropylphenoxy)pr…

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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)	2.63	5.64	-11.08	2	5	0	73	318.417	6	↓ MOL2 SDF SMILES Flexibase

69740878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(2-chloro-4-fluoro-phenoxy)propanoyl]piperidine-3-carboxamide (3S)-1-[3-(2-chloro-4-fluoro-phe…

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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)	1.89	4.34	-11.12	2	5	0	73	328.771	5	↓ MOL2 SDF SMILES Flexibase

69740879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(2-chloro-4-fluoro-phenoxy)propanoyl]piperidine-3-carboxamide (3R)-1-[3-(2-chloro-4-fluoro-phe…

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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)	1.89	4.34	-11.1	2	5	0	73	328.771	5	↓ MOL2 SDF SMILES Flexibase

67059199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-ethoxy-1-piperidyl]-3-(2-methoxy-4-methyl-phenoxy)propan-1-one 1-[(3R)-3-ethoxy-1-piperidyl]-3-…

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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	7.61	-10.55	0	5	0	48	321.417	7	↓ MOL2 SDF SMILES Flexibase

67059200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-ethoxy-1-piperidyl]-3-(2-methoxy-4-methyl-phenoxy)propan-1-one 1-[(3S)-3-ethoxy-1-piperidyl]-3-…

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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	7.61	-10.56	0	5	0	48	321.417	7	↓ MOL2 SDF SMILES Flexibase

67114478

Analogs

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Popular Name: N-[(1S)-1,2-dimethylpropyl]-N-ethyl-1-(3-phenoxypropanoyl)piperidine-4-carboxamide N-[(1S)-1,2-dimethylpropyl]-N-et…

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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)	3.57	10.86	-13.32	0	5	0	50	374.525	8	↓ MOL2 SDF SMILES Flexibase

67114479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,2-dimethylpropyl]-N-ethyl-1-(3-phenoxypropanoyl)piperidine-4-carboxamide N-[(1R)-1,2-dimethylpropyl]-N-et…

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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)	3.57	10.69	-13.21	0	5	0	50	374.525	8	↓ MOL2 SDF SMILES Flexibase

69917477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-(dimethylamino)-1-piperidyl]-3-(4-methoxyphenoxy)propan-1-one 1-[(3R)-3-(dimethylamino)-1-pipe…

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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)	2.09	7.34	-40.4	1	5	1	43	307.414	6	↓ MOL2 SDF SMILES Flexibase

69917479

Analogs

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Popular Name: 1-[(3S)-3-(dimethylamino)-1-piperidyl]-3-(4-methoxyphenoxy)propan-1-one 1-[(3S)-3-(dimethylamino)-1-pipe…

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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)	2.09	7.35	-40.41	1	5	1	43	307.414	6	↓ MOL2 SDF SMILES Flexibase

70187606

Analogs

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Popular Name: 1-[4-(2-aminoethyl)-1-piperidyl]-3-(3-methylphenoxy)propan-1-one 1-[4-(2-aminoethyl)-1-piperidyl]…

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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	6.35	-51.31	3	4	1	57	291.415	6	↓ MOL2 SDF SMILES Flexibase

70187607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(2-aminoethyl)-1-piperidyl]-3-phenoxy-propan-1-one 1-[4-(2-aminoethyl)-1-piperidyl]…

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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)	1.65	5.68	-51.29	3	4	1	57	277.388	6	↓ MOL2 SDF SMILES Flexibase

70189168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[2-(methylamino)ethyl]-1-piperidyl]-3-phenoxy-propan-1-one 1-[4-[2-(methylamino)ethyl]-1-pi…

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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)	2.63	7.57	-46.7	2	4	1	46	291.415	7	↓ MOL2 SDF SMILES Flexibase

70191989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-[2-(methylamino)ethyl]-1-piperidyl]-3-phenoxy-propan-1-one 1-[(2S)-2-[2-(methylamino)ethyl]…

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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)	2.57	7.53	-37.29	2	4	1	46	291.415	7	↓ MOL2 SDF SMILES Flexibase

70191991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-[2-(methylamino)ethyl]-1-piperidyl]-3-phenoxy-propan-1-one 1-[(2R)-2-[2-(methylamino)ethyl]…

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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)	2.57	7.53	-37.29	2	4	1	46	291.415	7	↓ MOL2 SDF SMILES Flexibase

41563019

Analogs

32227192

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-bromophenoxy)-1-(1-piperidyl)propan-1-one 3-(3-bromophenoxy)-1-(1-piperidy…

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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)	3.31	7.71	-8.24	0	3	0	30	312.207	4	↓ MOL2 SDF SMILES Flexibase

41563025

Analogs

32227194

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromophenoxy)-1-(1-piperidyl)propan-1-one 3-(4-bromophenoxy)-1-(1-piperidy…

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)	3.33	7.71	-7.09	0	3	0	30	312.207	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6058
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 = 6058 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6058&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": "6058"        

    });
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