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ZINC Item

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53342917

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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)	3.76	7.42	-42.89	2	2	1	20	293.397	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	9.64	-126.29	3	2	2	21	294.405	6	↓ MOL2 SDF SMILES Flexibase

53342918

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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)	3.76	7.42	-42.92	2	2	1	20	293.397	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	9.64	-126.37	3	2	2	21	294.405	6	↓ MOL2 SDF SMILES Flexibase

53343403

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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)	3.30	9.22	-114.67	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	7.12	-39.08	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53343404

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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)	3.30	9.22	-114.65	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	7.12	-39.1	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53343754

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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)	3.21	9.33	-117.34	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	7.97	-31.62	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.12	-39.02	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53343755

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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)	3.21	9.33	-117.31	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	7.97	-31.57	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.12	-39.01	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53344467

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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)	3.69	9.92	-118.94	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.73	-31.91	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	7.7	-39.2	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53344468

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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)	3.69	9.92	-118.09	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.57	-31.33	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	8.07	-39.37	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53344469

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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)	3.69	9.93	-118.12	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.57	-31.26	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	8.07	-39.32	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53375418

Analogs

42407735
42407737

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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)	3.84	9.81	-116.55	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	8.46	-30.1	2	2	1	16	253.454	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	8.3	-39.6	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

53375421

Analogs

42407735
42407737

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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)	3.84	9.83	-116.57	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	8.49	-29.96	2	2	1	16	253.454	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	7.7	-39.52	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

53380336

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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)	1.71	5.54	-41.86	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	7.75	-121.3	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53382895

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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)	2.48	7.53	-86.64	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	9.76	-197.94	4	3	3	25	270.485	6	↓ MOL2 SDF SMILES Flexibase

53383231

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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)	3.72	9.99	-118.51	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	8.63	-32.14	2	2	1	16	253.454	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	7.76	-39.07	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

53383233

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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)	3.72	9.99	-118.5	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	8.63	-32.19	2	2	1	16	253.454	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	7.76	-39.04	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

53386981

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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)	3.54	9.37	-116.81	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	8.02	-30.42	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.27	-39.17	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53386984

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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)	3.54	9.67	-115.98	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	8.32	-29.94	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.58	-39.02	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53387209

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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)	3.54	9.83	-116.42	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	8.49	-30.45	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.73	-39.07	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53387212

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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)	3.54	9.51	-117.16	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	8.16	-30.9	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.4	-39.21	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53389299

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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)	2.08	6.5	-41.82	2	3	1	29	269.453	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	8.72	-121.5	3	3	2	30	270.461	7	↓ MOL2 SDF SMILES Flexibase

53428281

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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)	2.87	10.7	-189.71	4	3	3	25	284.512	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	8.48	-84.64	3	3	2	24	283.504	7	↓ MOL2 SDF SMILES Flexibase

53445632

Analogs

40771180

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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)	3.90	10.01	-118.38	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	8.65	-32.53	2	2	1	16	253.454	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	7.79	-38.96	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

53446427

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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)	3.32	7.27	-41.28	2	3	1	29	283.48	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	9.49	-120.61	3	3	2	30	284.488	8	↓ MOL2 SDF SMILES Flexibase

53446429

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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)	3.32	7.27	-41.24	2	3	1	29	283.48	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	9.49	-120.61	3	3	2	30	284.488	8	↓ MOL2 SDF SMILES Flexibase

53446673

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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)	2.82	6.48	-41.35	2	3	1	29	269.453	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	8.7	-120.4	3	3	2	30	270.461	7	↓ MOL2 SDF SMILES Flexibase

53446675

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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)	2.82	6.48	-41.28	2	3	1	29	269.453	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	8.7	-120.38	3	3	2	30	270.461	7	↓ MOL2 SDF SMILES Flexibase

40771180

Analogs

42862747
42862750
42862753
42862756
53445632

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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)	3.21	9.35	-117.59	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	8	-32.06	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.12	-39.06	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

40772027

Analogs

40772030
40771115
40771117
40771119
40771121

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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)	3.90	9.66	-116.36	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	7.43	-37.29	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	8.59	-32.26	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase

40772030

Analogs

40771115
40771117
40771119
40771121
40771131

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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)	3.90	9.73	-115.99	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	7.5	-36.89	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	8.56	-32.26	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase

37319582

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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)	3.98	9.89	-112.96	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.03	-32.01	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.81	-32.08	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase

37319583

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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)	3.98	9.93	-112.86	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	9.64	-32.21	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	9.13	-29.89	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase

37319584

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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)	3.98	9.91	-112.82	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	9.61	-32.21	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.74	-32.59	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase

37319585

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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)	3.98	9.97	-112.82	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.12	-31.8	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.91	-29.03	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase

49574248

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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)	2.03	5.93	-111.4	4	3	2	41	242.407	5	↓ MOL2 SDF SMILES Flexibase

49574923

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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)	3.65	9.13	-114	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase

49574925

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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)	3.65	9.13	-114	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47177
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 = 47177 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47177&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": "47177"        

    });
</script>

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