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ZINC Item

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61700529

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)	1.94	7.03	-51.46	2	5	1	66	236.295	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.73	-7.12	1	5	0	61	235.287	2	↓ MOL2 SDF SMILES Flexibase

61700634

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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)	0.87	9.86	-40.8	1	7	0	94	293.323	4	↓ MOL2 SDF SMILES Flexibase

61700772

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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	6.53	-36.42	3	3	1	34	220.34	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	4.52	-3.68	2	3	0	32	219.332	1	↓ MOL2 SDF SMILES Flexibase

61701798

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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)	1.42	5.56	-9.18	2	4	0	50	247.342	1	↓ MOL2 SDF SMILES Flexibase

61703128

Analogs

43461557
43461625

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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	5.46	-44.37	2	3	1	29	261.267	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	4.18	-3.41	1	3	0	24	260.259	3	↓ MOL2 SDF SMILES Flexibase

35631484

Analogs

42772789
42772794
45698080
45698083

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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)	1.83	6.87	-42.41	2	3	1	28	253.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	4.87	-4.7	1	3	0	27	252.333	2	↓ MOL2 SDF SMILES Flexibase

35631485

Analogs

42772789
42772794
45698080
45698083

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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)	1.83	6.92	-41.71	2	3	1	28	253.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	4.93	-4.72	1	3	0	27	252.333	2	↓ MOL2 SDF SMILES Flexibase

35631486

Analogs

45698068
45698071

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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)	1.77	6.04	-37.68	2	3	1	28	235.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.05	-4.8	1	3	0	27	234.343	2	↓ MOL2 SDF SMILES Flexibase

35631487

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45698068
45698071

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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)	1.77	6.01	-37.4	2	3	1	28	235.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4	-4.86	1	3	0	27	234.343	2	↓ MOL2 SDF SMILES Flexibase

35631488

Analogs

42772847
45698019
45698022

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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)	1.86	6.47	-41.06	2	3	1	28	253.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	4.48	-2.93	1	3	0	27	252.333	2	↓ MOL2 SDF SMILES Flexibase

35631489

Analogs

42772847
45698019
45698022

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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)	1.86	6.55	-40.97	2	3	1	28	253.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	4.56	-2.95	1	3	0	27	252.333	2	↓ MOL2 SDF SMILES Flexibase

35631490

Analogs

42772774
42772777
45698057
45698059

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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)	1.86	6.32	-33	2	3	1	28	253.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	4.32	-4.35	1	3	0	27	252.333	2	↓ MOL2 SDF SMILES Flexibase

35631491

Analogs

42772774
42772777
45698057
45698059

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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)	1.86	6.28	-33.23	2	3	1	28	253.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	4.27	-4.33	1	3	0	27	252.333	2	↓ MOL2 SDF SMILES Flexibase

35631492

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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	7.63	-43.18	2	6	1	74	280.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.64	-6.32	1	6	0	73	279.34	3	↓ MOL2 SDF SMILES Flexibase

35631493

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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	7.64	-43	2	6	1	74	280.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.65	-6.47	1	6	0	73	279.34	3	↓ MOL2 SDF SMILES Flexibase

71500851

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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)	1.94	6.23	-39.46	2	2	1	20	191.298	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.04	-1.88	1	2	0	15	190.29	1	↓ MOL2 SDF SMILES Flexibase

71500854

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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)	1.94	6.24	-39.48	2	2	1	20	191.298	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	4.96	-1.69	1	2	0	15	190.29	1	↓ MOL2 SDF SMILES Flexibase

52840123

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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)	1.57	7.27	-44.94	3	6	1	80	251.31	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	5.25	-4.9	2	6	0	78	250.302	2	↓ MOL2 SDF SMILES Flexibase

52841219

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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	6.36	-11.76	2	7	0	95	278.312	2	↓ MOL2 SDF SMILES Flexibase

52856078

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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)	1.03	4.03	-42.88	4	4	1	63	254.741	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	2.74	-5.81	3	4	0	58	253.733	2	↓ MOL2 SDF SMILES Flexibase

52856080

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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)	1.97	7.16	-47.17	2	3	1	44	236.726	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.86	-4.31	1	3	0	39	235.718	1	↓ MOL2 SDF SMILES Flexibase

52856620

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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)	1.99	7.11	-98.76	4	3	2	35	255.793	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	5.08	-45.27	3	3	1	34	254.785	2	↓ MOL2 SDF SMILES Flexibase

52857528

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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	6.01	-50.2	3	4	1	51	282.795	2	↓ MOL2 SDF SMILES Flexibase

52857961

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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)	2.61	8.17	-37.38	3	3	1	34	284.836	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.15	-7.17	2	3	0	32	283.828	2	↓ MOL2 SDF SMILES Flexibase

52858922

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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)	1.97	7.34	-14.82	2	4	0	50	311.838	2	↓ MOL2 SDF SMILES Flexibase

52859554

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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	9.36	-41.98	1	3	1	31	250.753	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.36	-4.26	0	3	0	30	249.745	1	↓ MOL2 SDF SMILES Flexibase

52859733

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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	8.41	-12.11	0	4	0	47	277.755	1	↓ MOL2 SDF SMILES Flexibase

52860010

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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	6.66	-87.13	5	4	2	59	268.792	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	5.64	-2.72	3	4	0	56	266.776	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	7.66	-35.05	4	4	1	58	267.784	2	↓ MOL2 SDF SMILES Flexibase

52860510

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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	6.61	-38.34	4	5	1	66	283.783	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	4.6	-3.79	3	5	0	65	282.775	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	5.63	-85.93	5	5	2	68	284.791	2	↓ MOL2 SDF SMILES Flexibase

71531978

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	7.46	-41.9	2	2	1	20	225.743	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.16	-1.7	1	2	0	15	224.735	1	↓ MOL2 SDF SMILES Flexibase

71531981

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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)	2.66	7.55	-39.23	2	2	1	20	225.743	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	6.23	-2.08	1	2	0	15	224.735	1	↓ MOL2 SDF SMILES Flexibase

71531987

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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)	2.66	6.78	-43.11	2	2	1	20	225.743	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.47	-3.01	1	2	0	15	224.735	1	↓ MOL2 SDF SMILES Flexibase

71533835

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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	6.24	-45.35	2	2	1	20	229.706	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	4.93	-4.16	1	2	0	15	228.698	1	↓ MOL2 SDF SMILES Flexibase

71550338

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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)	2.27	5.51	-45.91	2	3	1	29	241.742	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	4.22	-4.87	1	3	0	24	240.734	2	↓ MOL2 SDF SMILES Flexibase

52903040

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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)	1.94	7.08	-49.21	2	3	1	44	236.726	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.77	-6.47	1	3	0	39	235.718	1	↓ MOL2 SDF SMILES Flexibase

52903041

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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)	1.01	3.34	-47.88	4	4	1	63	254.741	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	2.02	-7.98	3	4	0	58	253.733	2	↓ MOL2 SDF SMILES Flexibase

52904171

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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)	1.10	5.2	-42.57	4	5	1	66	283.783	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	3.19	-5.88	3	5	0	65	282.775	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	5.27	-82.04	5	5	2	68	284.791	2	↓ MOL2 SDF SMILES Flexibase

52904389

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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)	2.58	8.1	-45.71	3	3	1	34	284.836	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	6.08	-10.08	2	3	0	32	283.828	2	↓ MOL2 SDF SMILES Flexibase

52904788

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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)	1.17	6.29	-83.58	5	4	2	59	268.792	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	4.23	-4.45	3	4	0	56	266.776	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	6.25	-41	4	4	1	58	267.784	2	↓ MOL2 SDF SMILES Flexibase

52907158

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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)	1.94	7.13	-18.77	2	4	0	50	311.838	2	↓ MOL2 SDF SMILES Flexibase

71559542

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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)	2.89	7.3	-42.66	2	2	1	20	246.161	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	5.99	-1.44	1	2	0	15	245.153	1	↓ MOL2 SDF SMILES Flexibase

71559545

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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)	2.89	6.7	-43.46	2	2	1	20	246.161	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	5.41	-2.35	1	2	0	15	245.153	1	↓ MOL2 SDF SMILES Flexibase

71576251

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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)	2.65	6.5	-42.2	2	3	1	29	255.769	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.2	-2.78	1	3	0	24	254.761	2	↓ MOL2 SDF SMILES Flexibase

71576397

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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	6.3	-43.33	2	2	1	20	256.167	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.99	-2.86	1	2	0	15	255.159	1	↓ MOL2 SDF SMILES Flexibase

71576400

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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)	2.37	6.96	-40.44	2	2	1	20	256.167	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	5.66	-2.04	1	2	0	15	255.159	1	↓ MOL2 SDF SMILES Flexibase

71576403

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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)	2.39	6.29	-43.09	2	2	1	20	256.167	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5	-2.87	1	2	0	15	255.159	1	↓ MOL2 SDF SMILES Flexibase

71600338

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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)	2.79	6.87	-43.05	2	2	1	20	270.194	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.57	-2.98	1	2	0	15	269.186	1	↓ MOL2 SDF SMILES Flexibase

71600367

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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)	2.79	7.63	-40.49	2	2	1	20	270.194	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	6.32	-1.96	1	2	0	15	269.186	1	↓ MOL2 SDF SMILES Flexibase

71600370

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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)	2.79	7.66	-41.51	2	2	1	20	270.194	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	6.35	-1.4	1	2	0	15	269.186	1	↓ MOL2 SDF SMILES Flexibase

71600373

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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)	2.79	6.86	-43.56	2	2	1	20	270.194	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.56	-2.98	1	2	0	15	269.186	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5166
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 = 5166 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5166&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": "5166"        

    });
</script>

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