ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6051358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	2.85	2.73	-61.9	2	9	1	114	380.421	8	↓ MOL2 SDF SMILES Flexibase

6051360

Analogs

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Popular Name: ethyl 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)	2.85	2.42	-64.54	2	9	1	114	380.421	8	↓ MOL2 SDF SMILES Flexibase

6051425

Analogs

16482984
16482986
16482992
16482994
3348972

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Popular Name: ethyl 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)	4.38	1.1	-40.03	2	5	1	59	408.733	6	↓ MOL2 SDF SMILES Flexibase

6051427

Analogs

16482984
16482986
16482992
16482994
3348972

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Popular Name: ethyl 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)	4.38	0.99	-45.15	2	5	1	59	408.733	6	↓ MOL2 SDF SMILES Flexibase

6541169

Analogs

6542197
9997931
9997932
9997933
37022092

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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)	3.04	2.2	-42.97	2	4	1	57	272.372	4	↓ MOL2 SDF SMILES Flexibase

8980398

Analogs

8980400
14183251
14183252
37007883
37007884

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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)	3.41	-1.87	-33.6	4	5	1	76	318.441	5	↓ MOL2 SDF SMILES Flexibase

8980400

Analogs

14183251
14183252
37007883
37007884
37015121

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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)	3.41	-1.57	-39.31	4	5	1	76	318.441	5	↓ MOL2 SDF SMILES Flexibase

10505500

Analogs

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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)	0.95	-2.2	-60.33	4	8	1	122	307.33	5	↓ MOL2 SDF SMILES Flexibase

10505519

Analogs

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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)	2.30	-2.84	-52.53	4	5	1	76	331.223	4	↓ MOL2 SDF SMILES Flexibase

10505616

Analogs

44513644

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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)	0.77	-1.34	-60.26	4	6	1	100	287.343	4	↓ MOL2 SDF SMILES Flexibase

10505687

Analogs

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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)	2.52	-0.44	-52.48	4	5	1	76	364.775	5	↓ MOL2 SDF SMILES Flexibase

52045264

Analogs

42685828
42685830

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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)	3.36	8.53	-49.86	3	5	1	63	400.465	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	6.75	-32.36	2	5	0	69	399.457	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.3	-14.35	2	5	0	61	399.457	7	↓ MOL2 SDF SMILES Flexibase

52045266

Analogs

42685828
42685830

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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)	3.36	8.46	-53.15	3	5	1	63	400.465	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	6.75	-37.74	2	5	0	69	399.457	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.28	-12.76	2	5	0	61	399.457	7	↓ MOL2 SDF SMILES Flexibase

52819945

Analogs

37029523
37029524
37029525
37029526

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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)	1.56	4.87	-41.3	3	8	1	109	338.384	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	3.38	-32.37	2	8	0	115	337.376	6	↓ MOL2 SDF SMILES Flexibase

52819946

Analogs

37029523
37029524
37029525
37029526

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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)	1.56	4.8	-41.64	3	8	1	109	338.384	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	3.38	-32.6	2	8	0	115	337.376	6	↓ MOL2 SDF SMILES Flexibase

52849168

Analogs

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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)	1.93	6.6	-51.89	3	5	1	63	394.364	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	4.88	-34.06	2	5	0	69	393.356	5	↓ MOL2 SDF SMILES Flexibase

52858068

Analogs

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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)	2.06	5.11	-33.02	4	5	1	77	290.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	2.82	-52.42	2	5	-1	82	288.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	4.47	-30.2	3	5	0	83	289.379	5	↓ MOL2 SDF SMILES Flexibase

52858070

Analogs

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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)	2.06	5.18	-32.59	4	5	1	77	290.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	4.51	-29.62	3	5	0	83	289.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	2.26	-52.95	2	5	-1	82	288.371	5	↓ MOL2 SDF SMILES Flexibase

52909508

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	5.11	9.34	-41.84	2	6	1	63	376.521	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	7.24	-11.02	1	6	0	62	375.513	7	↓ MOL2 SDF SMILES Flexibase

52909509

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	5.11	9.13	-41.73	2	6	1	63	376.521	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	6.99	-10.54	1	6	0	62	375.513	7	↓ MOL2 SDF SMILES Flexibase

52909822

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	5.31	8.35	-42.16	3	6	1	72	376.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.31	6.13	-12.81	2	6	0	71	375.513	6	↓ MOL2 SDF SMILES Flexibase

52909823

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	5.31	8.35	-44.01	3	6	1	72	376.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.31	6.15	-10.64	2	6	0	71	375.513	6	↓ MOL2 SDF SMILES Flexibase

18941552

Analogs

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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)	2.37	5.38	-46.05	3	6	1	80	368.523	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	3.71	-31.44	2	6	0	86	367.515	6	↓ MOL2 SDF SMILES Flexibase

18941553

Analogs

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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)	2.37	5.39	-46.17	3	6	1	80	368.523	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	3.71	-32.03	2	6	0	86	367.515	6	↓ MOL2 SDF SMILES Flexibase

19436558

Analogs

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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)	2.22	6.05	-55.57	4	4	1	60	278.401	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	3.83	-19.98	3	4	0	58	277.393	4	↓ MOL2 SDF SMILES Flexibase

19440326

Analogs

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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	6.91	-32.23	4	4	1	60	292.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.72	-15.74	3	4	0	58	291.42	4	↓ MOL2 SDF SMILES Flexibase

19440328

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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	6.88	-32.63	4	4	1	60	292.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.77	-16.42	3	4	0	58	291.42	4	↓ MOL2 SDF SMILES Flexibase

19441287

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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)	2.16	6.36	-49.25	4	4	1	60	292.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	4.19	-25.93	3	4	0	58	291.42	4	↓ MOL2 SDF SMILES Flexibase

19441289

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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)	2.16	6.19	-54.47	4	4	1	60	292.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	3.91	-24.52	3	4	0	58	291.42	4	↓ MOL2 SDF SMILES Flexibase

19441542

Analogs

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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)	2.55	6.25	-56.46	4	4	1	60	292.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	3.98	-17.76	3	4	0	58	291.42	4	↓ MOL2 SDF SMILES Flexibase

19441544

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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)	2.55	6.51	-52.36	4	4	1	60	292.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	4.44	-18.74	3	4	0	58	291.42	4	↓ MOL2 SDF SMILES Flexibase

19441984

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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)	2.41	7.2	-35.55	4	4	1	60	292.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	4.98	-15.95	3	4	0	58	291.42	4	↓ MOL2 SDF SMILES Flexibase

19990541

Analogs

22155754
22155759

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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)	2.91	6.78	-35.35	4	4	1	60	331.267	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	4.63	-9.77	3	4	0	58	330.259	3	↓ MOL2 SDF SMILES Flexibase

19990546

Analogs

22155754
22155759

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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)	2.91	6.51	-38.99	4	4	1	60	331.267	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	4.19	-8.69	3	4	0	58	330.259	3	↓ MOL2 SDF SMILES Flexibase

19992245

Analogs

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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	6.77	-55.27	4	4	1	60	306.455	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.5	-17.42	3	4	0	58	305.447	4	↓ MOL2 SDF SMILES Flexibase

19992248

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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	6.93	-52.44	4	4	1	60	306.455	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.8	-18.43	3	4	0	58	305.447	4	↓ MOL2 SDF SMILES Flexibase

19993877

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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)	3.37	6.52	-32.88	4	4	1	60	331.267	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	4.49	-9.88	3	4	0	58	330.259	3	↓ MOL2 SDF SMILES Flexibase

19993880

Analogs

21789561
21800044
21812608
21812609
36789762

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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)	3.37	6.43	-36.19	4	4	1	60	331.267	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	4.21	-8.05	3	4	0	58	330.259	3	↓ MOL2 SDF SMILES Flexibase

19993884

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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)	3.37	6.56	-32.85	4	4	1	60	331.267	3	↓ MOL2 SDF SMILES Flexibase

19994275

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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)	2.14	2.76	-45.9	5	5	1	80	312.821	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	0.48	-11.11	4	5	0	79	311.813	5	↓ MOL2 SDF SMILES Flexibase

19994278

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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)	2.14	2.74	-46.54	5	5	1	80	312.821	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	0.48	-12.47	4	5	0	79	311.813	5	↓ MOL2 SDF SMILES Flexibase

20000589

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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)	1.11	2.16	-60.56	6	6	1	103	311.793	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	-0.07	-25.51	5	6	0	101	310.785	4	↓ MOL2 SDF SMILES Flexibase

20000858

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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	7.02	-54.35	4	4	1	60	306.455	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.86	-24.33	3	4	0	58	305.447	4	↓ MOL2 SDF SMILES Flexibase

20000861

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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	6.87	-54.96	4	4	1	60	306.455	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.59	-17.32	3	4	0	58	305.447	4	↓ MOL2 SDF SMILES Flexibase

20001962

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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)	1.11	2.11	-53.81	6	6	1	103	311.793	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	-0.08	-22.15	5	6	0	101	310.785	4	↓ MOL2 SDF SMILES Flexibase

20001965

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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)	1.11	1.88	-60.05	6	6	1	103	311.793	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	-0.46	-22.98	5	6	0	101	310.785	4	↓ MOL2 SDF SMILES Flexibase

20006456

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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)	3.78	6.7	-39.8	4	4	1	60	331.267	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	4.67	-12.32	3	4	0	58	330.259	3	↓ MOL2 SDF SMILES Flexibase

20006459

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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)	3.78	6.73	-43.63	4	4	1	60	331.267	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	4.51	-10.82	3	4	0	58	330.259	3	↓ MOL2 SDF SMILES Flexibase

20006464

Analogs

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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)	3.78	6.74	-39.81	4	4	1	60	331.267	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	4.72	-12.49	3	4	0	58	330.259	3	↓ MOL2 SDF SMILES Flexibase

36127556

Analogs

22164286

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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)	0.45	2.86	-53.66	5	6	1	89	291.375	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3223
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 = 3223 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3223&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": "3223"        

    });
</script>

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