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ZINC Item

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49628153

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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)	0.47	0.24	-13.31	2	6	0	84	283.287	3	↓ MOL2 SDF SMILES Flexibase

49628229

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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)	0.07	1.77	-12.67	2	5	0	75	253.261	2	↓ MOL2 SDF SMILES Flexibase

49628230

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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)	0.34	2.53	-11.39	2	5	0	75	267.288	3	↓ MOL2 SDF SMILES Flexibase

49629142

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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)	0.29	4.8	-51.75	1	6	-1	95	268.252	4	↓ MOL2 SDF SMILES Flexibase

49629225

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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)	-0.10	0.94	-54.3	4	6	1	92	283.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.10	0.54	-11.28	3	6	0	90	282.303	3	↓ MOL2 SDF SMILES Flexibase

49629275

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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)	-0.50	2.48	-55.27	4	5	1	83	253.285	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.50	2.07	-10.59	3	5	0	81	252.277	2	↓ MOL2 SDF SMILES Flexibase

53507974

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	6.94	-60.35	1	5	-1	58	301.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	7.26	-39.49	2	5	0	61	302.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	7.64	-49.82	3	5	1	62	303.411	5	↓ MOL2 SDF SMILES Flexibase

62946360

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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)	0.07	3.53	-56.72	1	6	-1	95	242.214	3	↓ MOL2 SDF SMILES Flexibase

62946406

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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)	0.13	4.14	-56.58	1	6	-1	95	256.241	3	↓ MOL2 SDF SMILES Flexibase

62946569

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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	4.11	-55.4	1	6	-1	95	321.11	3	↓ MOL2 SDF SMILES Flexibase

62946575

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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)	0.42	3.17	-64.13	1	7	-1	104	272.24	4	↓ MOL2 SDF SMILES Flexibase

62946582

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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	5.15	-58.33	1	7	-1	98	285.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	5.48	-77.51	2	7	0	99	286.291	4	↓ MOL2 SDF SMILES Flexibase

62946777

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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)	0.96	4.68	-61.57	1	6	-1	95	288.308	4	↓ MOL2 SDF SMILES Flexibase

62946825

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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	2.02	-56.22	1	7	-1	104	272.24	4	↓ MOL2 SDF SMILES Flexibase

62946907

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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)	0.51	4.79	-58.35	1	6	-1	95	270.268	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.51	5.16	-71.36	2	6	0	96	271.276	3	↓ MOL2 SDF SMILES Flexibase

62950661

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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)	1.04	3.97	-63.04	1	6	-1	95	276.659	3	↓ MOL2 SDF SMILES Flexibase

62950666

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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	4.55	-56.43	1	6	-1	95	355.555	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	3.57	-98.1	0	6	-2	101	354.547	3	↓ MOL2 SDF SMILES Flexibase

69705352

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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)	1.78	3.22	-15.52	1	6	0	73	307.737	6	↓ MOL2 SDF SMILES Flexibase

69705746

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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	1.58	-11.64	1	6	0	73	291.282	6	↓ MOL2 SDF SMILES Flexibase

69706461

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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)	1.25	4.61	-9.19	1	5	0	58	260.272	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	5.13	-34.47	2	5	1	59	261.28	3	↓ MOL2 SDF SMILES Flexibase

69764244

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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	2.88	-13.21	3	6	0	84	243.27	3	↓ MOL2 SDF SMILES Flexibase

69764246

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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	2.49	-14	3	6	0	84	243.27	3	↓ MOL2 SDF SMILES Flexibase

69813167

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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)	2.14	4.62	-58.08	1	4	-1	55	276.366	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	4.94	-38.49	2	4	0	58	277.374	3	↓ MOL2 SDF SMILES Flexibase

69817298

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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)	2.44	5.17	-60.62	2	7	-1	93	345.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	5.47	-48.02	3	7	0	96	346.412	5	↓ MOL2 SDF SMILES Flexibase

69842744

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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	6.56	-35.37	2	6	1	63	286.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	6.2	-11.24	1	6	0	61	285.351	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	7.08	-77.31	3	6	2	64	287.367	4	↓ MOL2 SDF SMILES Flexibase

69970974

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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)	2.45	3.44	-8.97	1	5	0	64	331.681	5	↓ MOL2 SDF SMILES Flexibase

37176613

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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)	0.86	2.27	-11.31	1	6	0	73	287.319	6	↓ MOL2 SDF SMILES Flexibase

49304669

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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)	1.63	5.82	-12	1	5	0	58	288.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	6.37	-35.23	2	5	1	59	289.384	4	↓ MOL2 SDF SMILES Flexibase

49316048

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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)	0.80	5.35	-9.19	1	5	0	58	256.309	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	5.81	-32.34	2	5	1	59	257.317	3	↓ MOL2 SDF SMILES Flexibase

49316057

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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)	1.15	3.17	-9.21	1	6	0	67	272.308	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	3.64	-33.61	2	6	1	69	273.316	4	↓ MOL2 SDF SMILES Flexibase

49419820

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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)	-0.59	-0.18	-12.38	3	6	0	98	242.238	3	↓ MOL2 SDF SMILES Flexibase

49419923

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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)	-0.19	-1.71	-13.16	3	7	0	107	272.264	4	↓ MOL2 SDF SMILES Flexibase

49423564

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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)	-0.41	-1.59	-11.22	3	7	0	107	272.264	4	↓ MOL2 SDF SMILES Flexibase

49519164

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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)	2.23	3.49	-9.36	1	5	0	64	289.36	5	↓ MOL2 SDF SMILES Flexibase

49519186

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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)	3.46	5.87	-8.9	1	4	0	55	328.224	4	↓ MOL2 SDF SMILES Flexibase

49519194

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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)	2.86	5.4	-8.94	1	4	0	55	293.779	4	↓ MOL2 SDF SMILES Flexibase

38737991

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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)	1.79	2.58	-9.84	2	6	0	76	286.335	5	↓ MOL2 SDF SMILES Flexibase

39262677

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6920087

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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)	3.75	5.85	-12.35	1	5	0	64	331.441	8	↓ MOL2 SDF SMILES Flexibase

39264257

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21146271

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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)	1.66	-0.12	-13.28	1	7	0	83	289.291	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2513
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 = 2513 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2513&filter.purchasability=annotated

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<div id="zinc-link"></div>
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        "ring.id": "2513"        

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</script>

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