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ZINC Item

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35502649

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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)	5.53	14.62	-43.46	1	4	1	39	378.54	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.53	12.88	-11.41	0	4	0	38	377.532	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	13.3	-29.43	1	4	1	39	378.54	7	↓ MOL2 SDF SMILES Flexibase

35502652

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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)	5.53	14.43	-42.59	1	4	1	39	378.54	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.53	12.78	-10.87	0	4	0	38	377.532	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	13.17	-29.62	1	4	1	39	378.54	7	↓ MOL2 SDF SMILES Flexibase

35502655

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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)	5.53	14.42	-43.58	1	4	1	39	378.54	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.53	12.76	-11.32	0	4	0	38	377.532	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	13.16	-31.03	1	4	1	39	378.54	7	↓ MOL2 SDF SMILES Flexibase

52864260

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Popular Name: methyl methyl

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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)	3.03	9.41	-36.23	1	6	1	65	372.832	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	9.01	-16.7	0	6	0	64	371.824	7	↓ MOL2 SDF SMILES Flexibase

52907555

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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)	3.50	9.53	-35.4	1	4	1	39	308.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	11.19	-41.26	1	4	1	39	308.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	9.13	-12.55	0	4	0	38	307.397	4	↓ MOL2 SDF SMILES Flexibase

52907557

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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)	3.50	9.9	-35.23	1	4	1	39	308.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	11.75	-41.53	1	4	1	39	308.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	9.73	-12.48	0	4	0	38	307.397	4	↓ MOL2 SDF SMILES Flexibase

53644240

Analogs

9749436
9749442

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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)	4.70	11.32	-47.75	2	4	1	51	354.449	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.70	10.65	-36.19	2	4	1	48	354.449	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.70	10.33	-12.51	1	4	0	46	353.441	5	↓ MOL2 SDF SMILES Flexibase

53644241

Analogs

9749436
9749442

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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)	4.70	11.29	-47.23	2	4	1	51	354.449	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.70	10.44	-11.88	1	4	0	46	353.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.70	10.77	-34.34	2	4	1	48	354.449	5	↓ MOL2 SDF SMILES Flexibase

13010910

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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)	1.50	5.59	-45.85	3	6	1	82	337.403	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	5.18	-17.82	2	6	0	81	336.395	7	↓ MOL2 SDF SMILES Flexibase

23038270

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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)	3.80	11.06	-50.61	1	4	1	39	349.241	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	8.58	-10.48	0	4	0	38	348.233	4	↓ MOL2 SDF SMILES Flexibase

56665522

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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)	2.76	8.81	-34.86	1	5	1	48	338.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	8.9	-13.66	0	5	0	47	337.423	6	↓ MOL2 SDF SMILES Flexibase

56678594

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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)	2.93	7.88	-35.68	1	5	1	48	324.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	8.01	-13.71	0	5	0	47	323.396	5	↓ MOL2 SDF SMILES Flexibase

56683643

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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)	3.01	9.06	-35.08	1	4	1	39	328.823	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	9.18	-12.27	0	4	0	38	327.815	4	↓ MOL2 SDF SMILES Flexibase

56683654

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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)	3.01	8.5	-34.64	1	4	1	39	312.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	8.62	-13.15	0	4	0	38	311.36	4	↓ MOL2 SDF SMILES Flexibase

56683761

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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)	3.03	8.65	-36.74	1	4	1	39	312.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.78	-12.93	0	4	0	38	311.36	4	↓ MOL2 SDF SMILES Flexibase

56687379

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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)	3.06	8.62	-37.43	1	4	1	39	312.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	8.22	-13.23	0	4	0	38	311.36	4	↓ MOL2 SDF SMILES Flexibase

56687380

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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)	3.06	8.62	-35.86	1	4	1	39	312.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	8.23	-12.74	0	4	0	38	311.36	4	↓ MOL2 SDF SMILES Flexibase

56696779

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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)	3.33	9.57	-36.85	1	4	1	39	340.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	9.17	-13.6	0	4	0	38	339.464	5	↓ MOL2 SDF SMILES Flexibase

56696846

Analogs

26326039

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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)	3.34	9.33	-32.4	1	4	1	39	308.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	8.96	-12.7	0	4	0	38	307.397	4	↓ MOL2 SDF SMILES Flexibase

56697183

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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)	3.39	8.93	-38.08	1	4	1	39	348.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	9.08	-13.77	0	4	0	38	347.34	5	↓ MOL2 SDF SMILES Flexibase

56851529

Analogs

53128154

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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)	3.57	9.07	-36.4	1	4	1	39	328.823	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8.67	-12.61	0	4	0	38	327.815	4	↓ MOL2 SDF SMILES Flexibase

57292064

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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)	3.42	8.89	-38.04	1	5	1	48	356.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	8.52	-14.41	0	5	0	47	355.413	6	↓ MOL2 SDF SMILES Flexibase

57293392

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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)	4.18	9.55	-37.9	1	4	1	39	363.268	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	9.68	-12.87	0	4	0	38	362.26	4	↓ MOL2 SDF SMILES Flexibase

16588074

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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)	4.41	10.48	-33.99	1	4	1	39	336.459	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	12.45	-44.34	1	4	1	39	336.459	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	10.08	-12.14	0	4	0	38	335.451	5	↓ MOL2 SDF SMILES Flexibase

16590468

Analogs

40091307
49552037
49563744
8172770
8172773

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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)	3.52	9.39	-35.04	1	4	1	39	328.823	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	9.19	-13.44	0	4	0	38	327.815	4	↓ MOL2 SDF SMILES Flexibase

69056977

Analogs

7419536

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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)	3.33	8.77	-36.77	1	5	1	48	338.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	8.37	-13.81	0	5	0	47	337.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	10.75	-47.48	1	5	1	48	338.431	6	↓ MOL2 SDF SMILES Flexibase

69057054

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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)	3.81	9.99	-33.97	1	4	1	39	322.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	9.59	-12.26	0	4	0	38	321.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	11.96	-44.34	1	4	1	39	322.432	5	↓ MOL2 SDF SMILES Flexibase

69150573

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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)	2.17	7.58	-51.54	2	6	1	69	340.403	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	6.22	-17.44	1	6	0	65	339.395	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	8.01	-120.88	3	6	2	71	341.411	8	↓ MOL2 SDF SMILES Flexibase

66864717

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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)	3.70	11.5	-39.53	1	4	1	39	322.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	9.85	-12.21	0	4	0	38	321.424	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	10.25	-34.64	1	4	1	39	322.432	6	↓ MOL2 SDF SMILES Flexibase

66864718

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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)	3.70	11.75	-40.68	1	4	1	39	322.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	9.64	-12.82	0	4	0	38	321.424	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	10.12	-36.09	1	4	1	39	322.432	6	↓ MOL2 SDF SMILES Flexibase

49552037

Analogs

16590468

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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)	4.18	9.9	-36.77	1	4	1	39	363.268	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	9.7	-13.25	0	4	0	38	362.26	4	↓ MOL2 SDF SMILES Flexibase

49560840

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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)	4.15	9.98	-35.4	1	4	1	39	363.268	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	9.86	-14.85	0	4	0	38	362.26	4	↓ MOL2 SDF SMILES Flexibase

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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)	3.64	8.92	-32.37	1	4	1	39	346.813	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	8.52	-12.97	0	4	0	38	345.805	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18421
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 = 18421 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18421&filter.purchasability=annotated

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<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": "18421"        

    });
</script>

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