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ZINC Item

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54714614

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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)	0.94	7.5	-38.44	1	4	1	39	256.757	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	7.39	-10.71	0	4	0	38	255.749	5	↓ MOL2 SDF SMILES Flexibase

54714615

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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)	0.94	7.32	-30.64	1	4	1	39	256.757	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	7.57	-10.69	0	4	0	38	255.749	5	↓ MOL2 SDF SMILES Flexibase

54743760

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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)	0.16	8.67	-89.45	2	5	1	64	238.311	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	5.85	-49.8	0	5	-1	61	236.295	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	7.1	-54.11	1	5	0	62	237.303	7	↓ MOL2 SDF SMILES Flexibase

54743777

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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	7.94	-75.37	2	5	1	64	224.284	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	5.32	-55.63	0	5	-1	61	222.268	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	6.47	-43.09	1	5	0	62	223.276	6	↓ MOL2 SDF SMILES Flexibase

61295503

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43605158

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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)	-0.33	6.79	-83.37	3	5	2	56	252.362	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.33	6.28	-40.99	2	5	1	55	251.354	7	↓ MOL2 SDF SMILES Flexibase

61295511

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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)	0.56	6.71	-84.69	3	5	2	56	266.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	5.47	-6.54	1	5	0	50	264.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	6.69	-38.24	2	5	1	55	265.381	6	↓ MOL2 SDF SMILES Flexibase

61317365

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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)	0.18	5.9	-85.93	3	5	2	56	252.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	5.75	-6.01	1	5	0	50	250.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	5.84	-40.35	2	5	1	55	251.354	5	↓ MOL2 SDF SMILES Flexibase

61490755

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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)	1.19	7.58	-39.66	1	4	1	39	301.208	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	7.51	-10.43	0	4	0	38	300.2	5	↓ MOL2 SDF SMILES Flexibase

61490757

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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)	1.19	7.59	-32.67	1	4	1	39	301.208	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	7.84	-11.53	0	4	0	38	300.2	5	↓ MOL2 SDF SMILES Flexibase

52345179

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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)	0.01	4.75	-92.09	3	4	2	44	211.309	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	1.96	-10.05	1	4	0	41	209.293	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	3.45	-25.79	2	4	1	43	210.301	6	↓ MOL2 SDF SMILES Flexibase

52345184

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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)	0.88	6.33	-13.3	0	5	0	47	251.33	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	7.48	-27.85	1	5	1	49	252.338	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	8.76	-33.86	1	5	1	49	252.338	8	↓ MOL2 SDF SMILES Flexibase

62802685

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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	5.47	-40.57	2	3	1	34	220.218	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	4.18	-8.56	1	3	0	30	219.21	5	↓ MOL2 SDF SMILES Flexibase

63016282

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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)	-0.30	3.56	-53.5	2	5	1	69	258.367	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.30	2.26	-20.39	1	5	0	64	257.359	7	↓ MOL2 SDF SMILES Flexibase

70007145

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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)	0.58	4.67	-33.64	2	3	1	34	166.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	4.26	-27.31	2	3	1	31	166.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	3.52	-6.92	1	3	0	30	165.24	3	↓ MOL2 SDF SMILES Flexibase

70007146

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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)	0.58	4.67	-33.53	2	3	1	34	166.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	4.18	-26.42	2	3	1	31	166.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	3.59	-7.09	1	3	0	30	165.24	3	↓ MOL2 SDF SMILES Flexibase

70008156

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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)	1.15	6.09	-33.28	2	3	1	34	194.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	4.86	-6.61	1	3	0	30	193.294	3	↓ MOL2 SDF SMILES Flexibase

70008159

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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)	1.15	6.1	-32.86	2	3	1	34	194.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	4.94	-6.73	1	3	0	30	193.294	3	↓ MOL2 SDF SMILES Flexibase

70008162

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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)	1.15	6.1	-33.01	2	3	1	34	194.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	4.94	-6.5	1	3	0	30	193.294	3	↓ MOL2 SDF SMILES Flexibase

70008165

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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)	1.15	6.09	-33.12	2	3	1	34	194.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	5.04	-6.7	1	3	0	30	193.294	3	↓ MOL2 SDF SMILES Flexibase

70008266

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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)	1.19	5.59	-32.93	2	3	1	34	180.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	5.17	-25.75	2	3	1	31	180.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	4.46	-6.84	1	3	0	30	179.267	3	↓ MOL2 SDF SMILES Flexibase

70008270

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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)	1.19	5.36	-33.36	2	3	1	34	180.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	4.99	-25.65	2	3	1	31	180.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	4.28	-6.85	1	3	0	30	179.267	3	↓ MOL2 SDF SMILES Flexibase

70008273

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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)	1.19	5.35	-33.75	2	3	1	34	180.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	4.99	-25.79	2	3	1	31	180.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	4.29	-6.99	1	3	0	30	179.267	3	↓ MOL2 SDF SMILES Flexibase

70008276

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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)	1.19	5.58	-33.35	2	3	1	34	180.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	5.24	-25.96	2	3	1	31	180.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	4.54	-6.76	1	3	0	30	179.267	3	↓ MOL2 SDF SMILES Flexibase

70087648

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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)	0.35	5.83	-81.04	4	5	2	67	266.389	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	5.36	-43.91	3	5	1	66	265.381	6	↓ MOL2 SDF SMILES Flexibase

41073441

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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)	-1.18	7.61	-74.58	1	7	0	89	267.285	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.18	6.77	-54.68	0	7	-1	87	266.277	7	↓ MOL2 SDF SMILES Flexibase

70202575

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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)	-0.56	5.85	-97.68	4	5	2	67	252.362	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.56	4.98	-51	3	5	1	66	251.354	7	↓ MOL2 SDF SMILES Flexibase

70316716

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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)	-0.66	5.6	-89.14	4	5	2	67	252.362	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.66	5.09	-50.04	3	5	1	66	251.354	6	↓ MOL2 SDF SMILES Flexibase

70316717

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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)	-0.66	5.59	-86.25	4	5	2	67	252.362	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.66	5.09	-45.26	3	5	1	66	251.354	6	↓ MOL2 SDF SMILES Flexibase

48936052

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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	1.77	-36.56	4	7	1	95	266.325	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.02	2.03	-14.32	3	7	0	93	265.317	5	↓ MOL2 SDF SMILES Flexibase

48936056

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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	2.01	-37.99	4	7	1	95	266.325	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.02	1.88	-17	3	7	0	93	265.317	5	↓ MOL2 SDF SMILES Flexibase

37831806

Analogs

47236795

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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)	0.47	7.55	-38.38	1	4	1	39	242.73	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	6.68	-7.51	0	4	0	38	241.722	5	↓ MOL2 SDF SMILES Flexibase

37831808

Analogs

47236783
47236789
47236795
47236927

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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)	0.56	6.87	-40.16	1	4	1	39	242.73	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	6.71	-10.76	0	4	0	38	241.722	4	↓ MOL2 SDF SMILES Flexibase

37831809

Analogs

47236783
47236789
47236795
47236927

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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)	0.56	6.87	-40.25	1	4	1	39	242.73	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	6.98	-12.47	0	4	0	38	241.722	4	↓ MOL2 SDF SMILES Flexibase

37831810

Analogs

47236789
47236927

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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)	1.44	8.1	-35.99	1	4	1	39	315.235	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	8.14	-9.32	0	4	0	38	314.227	5	↓ MOL2 SDF SMILES Flexibase

37831811

Analogs

47236789
47236927

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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)	1.44	8.11	-32.47	1	4	1	39	315.235	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	8.3	-10.76	0	4	0	38	314.227	5	↓ MOL2 SDF SMILES Flexibase

37831812

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47236789

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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)	1.24	9.1	-40.73	1	4	1	39	270.784	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	8.23	-8.89	0	4	0	38	269.776	7	↓ MOL2 SDF SMILES Flexibase

37831815

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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)	0.23	6.58	-38.37	1	4	1	39	206.269	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.23	5.71	-11.39	0	4	0	38	205.261	4	↓ MOL2 SDF SMILES Flexibase

37832361

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)	0.39	9.18	-65.16	1	6	0	80	279.34	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	8.31	-48.56	0	6	-1	78	278.332	8	↓ MOL2 SDF SMILES Flexibase

37832373

Analogs

47236789
47236795
47236927

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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)	-0.62	7.61	-54.86	1	6	0	80	251.286	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.62	6.75	-46.21	0	6	-1	78	250.278	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.62	5.63	-37.7	2	6	1	77	252.294	6	↓ MOL2 SDF SMILES Flexibase

37832374

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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)	-0.64	7.38	-54.04	1	6	0	80	249.27	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.64	6.5	-42.75	0	6	-1	78	248.262	5	↓ MOL2 SDF SMILES Flexibase

37832376

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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)	-0.12	8.4	-72.37	1	6	0	80	265.313	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	7.53	-52.43	0	6	-1	78	264.305	7	↓ MOL2 SDF SMILES Flexibase

37837378

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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)	-0.57	6.05	-65.4	1	7	0	97	301.368	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.57	5.45	-48.7	0	7	-1	95	300.36	8	↓ MOL2 SDF SMILES Flexibase

37839366

Analogs

47236789

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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)	-0.59	7.97	-34.93	1	5	1	56	236.295	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	6.36	-65.12	0	5	-1	61	234.279	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.59	7.65	-18.86	0	5	0	55	235.287	5	↓ MOL2 SDF SMILES Flexibase

37842697

Analogs

61035410

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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)	0.52	5.97	-36.89	1	5	1	56	292.812	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	5.36	-10.48	0	5	0	55	291.804	7	↓ MOL2 SDF SMILES Flexibase

49573368

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)	1.31	6.23	-5.88	0	5	0	47	271.748	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	6.3	-28.72	1	5	1	49	272.756	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	8.15	-35.39	1	5	1	49	272.756	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 71514
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 = 71514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=71514&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": "71514"        

    });
</script>

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