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ZINC Item

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50064968

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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)	1.84	7.73	-31.04	1	3	1	31	198.286	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	5.88	-5.94	0	3	0	30	197.278	5	↓ MOL2 SDF SMILES Flexibase

50064969

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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)	1.84	7.8	-31.42	1	3	1	31	198.286	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	5.94	-6.02	0	3	0	30	197.278	5	↓ MOL2 SDF SMILES Flexibase

53648591

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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)	1.41	7.08	-108.16	3	2	2	21	184.327	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	5.29	-33.26	2	2	1	20	183.319	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	5.81	-27.06	2	2	1	16	183.319	5	↓ MOL2 SDF SMILES Flexibase

53648592

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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)	1.41	7.17	-108.71	3	2	2	21	184.327	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	5.34	-33.44	2	2	1	20	183.319	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	5.81	-28.45	2	2	1	16	183.319	5	↓ MOL2 SDF SMILES Flexibase

53648803

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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)	1.92	7.26	-108.27	3	2	2	21	198.354	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.9	-30.03	2	2	1	16	197.346	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.92	-38.36	2	2	1	20	197.346	6	↓ MOL2 SDF SMILES Flexibase

53648805

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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)	1.92	7.92	-111.08	3	2	2	21	198.354	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	6.57	-28.7	2	2	1	16	197.346	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.09	-34.24	2	2	1	20	197.346	6	↓ MOL2 SDF SMILES Flexibase

53649192

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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	7.61	-107.19	3	2	2	21	198.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	6.49	-27.28	2	2	1	16	197.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.81	-32.18	2	2	1	20	197.346	5	↓ MOL2 SDF SMILES Flexibase

53649195

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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	7.68	-108.05	3	2	2	21	198.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	6.52	-28.54	2	2	1	16	197.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.88	-31.97	2	2	1	20	197.346	5	↓ MOL2 SDF SMILES Flexibase

53649929

Analogs

52294330
52294333
52294336
52294339

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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	8.04	-106.2	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.24	-30.72	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

53649930

Analogs

52294330
52294333
52294336
52294339

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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	8.11	-106.77	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.3	-30.88	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

53650267

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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	7.94	-109.51	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	6.73	-30.15	2	2	1	16	211.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.6	-38.34	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

53650269

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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	8.6	-111.87	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	7.4	-28.98	2	2	1	16	211.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	6.78	-34.09	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

53650633

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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)	1.02	4.29	-30.69	2	3	1	26	213.345	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	5.63	-106.94	3	3	2	30	214.353	7	↓ MOL2 SDF SMILES Flexibase

53650635

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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)	1.02	4.96	-27.74	2	3	1	26	213.345	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	6.3	-107.66	3	3	2	30	214.353	7	↓ MOL2 SDF SMILES Flexibase

62935354

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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)	1.21	7.16	-46.43	1	3	0	45	183.251	3	↓ MOL2 SDF SMILES Flexibase

62935355

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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)	1.21	7.14	-45.06	1	3	0	45	183.251	3	↓ MOL2 SDF SMILES Flexibase

62936814

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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)	1.54	7.67	-41.23	1	3	0	45	197.278	4	↓ MOL2 SDF SMILES Flexibase

62936815

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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)	1.54	7.67	-45.23	1	3	0	45	197.278	4	↓ MOL2 SDF SMILES Flexibase

62937695

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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)	2.10	8.48	-40.69	1	3	0	45	211.305	5	↓ MOL2 SDF SMILES Flexibase

62937696

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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)	2.10	8.38	-45.01	1	3	0	45	211.305	5	↓ MOL2 SDF SMILES Flexibase

62964499

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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)	0.60	3.4	-90.69	4	3	2	35	213.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	1.01	-40.41	3	3	1	34	212.361	4	↓ MOL2 SDF SMILES Flexibase

62964500

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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)	0.60	3.17	-92.9	4	3	2	35	213.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	0.78	-42.87	3	3	1	34	212.361	4	↓ MOL2 SDF SMILES Flexibase

62964503

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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)	0.15	2.74	-93.33	4	3	2	35	199.342	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	0.33	-41.45	3	3	1	34	198.334	4	↓ MOL2 SDF SMILES Flexibase

62964504

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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)	0.15	2.75	-93.68	4	3	2	35	199.342	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	0.36	-40.92	3	3	1	34	198.334	4	↓ MOL2 SDF SMILES Flexibase

62978203

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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)	1.35	4.21	-84.68	4	3	2	35	241.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	2.08	-40.96	3	3	1	34	240.415	6	↓ MOL2 SDF SMILES Flexibase

62978204

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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)	1.35	4.29	-96.03	4	3	2	35	241.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	2.21	-41.79	3	3	1	34	240.415	6	↓ MOL2 SDF SMILES Flexibase

62978207

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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)	0.90	3.88	-92.7	4	3	2	35	227.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	1.75	-41.71	3	3	1	34	226.388	6	↓ MOL2 SDF SMILES Flexibase

62978208

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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)	0.90	3.87	-94.27	4	3	2	35	227.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	1.75	-40.57	3	3	1	34	226.388	6	↓ MOL2 SDF SMILES Flexibase

69739974

Analogs

44725339
44725340
44680682
44680684
44680685

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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	4.71	-46.59	2	4	1	51	261.411	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	2.24	-9.49	1	4	0	49	260.403	7	↓ MOL2 SDF SMILES Flexibase

69739975

Analogs

44680682
44680684
44680685
44680687
44680702

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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	4.66	-47.63	2	4	1	51	261.411	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	2.19	-9.49	1	4	0	49	260.403	7	↓ MOL2 SDF SMILES Flexibase

69846292

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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)	2.21	5.63	-42.08	3	4	1	46	240.371	6	↓ MOL2 SDF SMILES Flexibase

69846299

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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)	2.21	5.63	-42.26	3	4	1	46	240.371	6	↓ MOL2 SDF SMILES Flexibase

37240208

Analogs

44679574
44679575
44684453
44684456
44684458

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	5.58	-32.11	2	2	1	16	183.319	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	3.23	-0.73	1	2	0	15	182.311	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	4.43	-36.57	2	2	1	20	183.319	5	↓ MOL2 SDF SMILES Flexibase

37240210

Analogs

44679574
44679575
44684453
44684456
44684458

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	5.64	-31.26	2	2	1	16	183.319	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	3.18	-0.71	1	2	0	15	182.311	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	4.37	-36.71	2	2	1	20	183.319	5	↓ MOL2 SDF SMILES Flexibase

37240212

Analogs

44678632
44678633
44679574
44679575
44684453

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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)	1.49	4.82	-31.96	2	2	1	16	169.292	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	2.46	-0.84	1	2	0	15	168.284	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	3.67	-35.68	2	2	1	20	169.292	4	↓ MOL2 SDF SMILES Flexibase

37240214

Analogs

44678632
44678633
44679574
44679575
44684453

Draw Identity 99% 90% 80% 70%

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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)	1.49	4.87	-31.12	2	2	1	16	169.292	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	2.42	-0.8	1	2	0	15	168.284	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	3.61	-35.82	2	2	1	20	169.292	4	↓ MOL2 SDF SMILES Flexibase

37240216

Analogs

44678632
44678633
44679466
44679467
44679574

Draw Identity 99% 90% 80% 70%

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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)	1.12	3.89	-31.88	2	2	1	16	155.265	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	1.54	-0.98	1	2	0	15	154.257	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	2.84	-37	2	2	1	20	155.265	3	↓ MOL2 SDF SMILES Flexibase

37240218

Analogs

44678632
44678633
44679466
44679467
44679574

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.12	3.94	-30.95	2	2	1	16	155.265	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	1.49	-1	1	2	0	15	154.257	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	2.77	-37.1	2	2	1	20	155.265	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9770
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 = 9770 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9770&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": "9770"        

    });
</script>

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