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ZINC Item

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52573078

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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)	2.51	5.89	-40.87	2	3	1	29	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.45	-3.03	1	3	0	24	274.408	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	8.12	-95.48	3	3	2	30	276.424	4	↓ MOL2 SDF SMILES Flexibase

52573079

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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)	2.51	5.84	-39.34	2	3	1	29	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.39	-2.87	1	3	0	24	274.408	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	8.03	-96.63	3	3	2	30	276.424	4	↓ MOL2 SDF SMILES Flexibase

52573080

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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)	2.88	6.75	-40.1	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	8.98	-95.31	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52573081

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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)	2.88	6.7	-38.56	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	8.89	-96.41	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52573200

Analogs

43423835
43423836
43423837
43423838
43424009

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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)	2.53	5.9	-40.16	2	3	1	29	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.46	-3.07	1	3	0	24	274.408	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	8.12	-87.77	3	3	2	30	276.424	4	↓ MOL2 SDF SMILES Flexibase

52573201

Analogs

43423835
43423836
43423837
43423838
43423969

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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)	2.53	5.85	-39.44	2	3	1	29	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.4	-2.79	1	3	0	24	274.408	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	8.04	-88.95	3	3	2	30	276.424	4	↓ MOL2 SDF SMILES Flexibase

52573202

Analogs

43423835
43423836
43423837
43423838
43423969

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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)	2.91	6.76	-39.37	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	8.98	-87.6	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52573203

Analogs

43423835
43423836
43423837
43423838
43423969

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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)	2.91	6.71	-38.67	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	8.9	-88.61	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52573228

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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	6.25	-41.82	2	3	1	29	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5	-2.53	1	3	0	24	274.408	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8.14	-108.99	3	3	2	30	276.424	4	↓ MOL2 SDF SMILES Flexibase

52573229

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)	2.48	7.63	-38.01	2	3	1	29	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5.47	-1.88	1	3	0	24	274.408	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8	-109.86	3	3	2	30	276.424	4	↓ MOL2 SDF SMILES Flexibase

52573230

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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)	2.86	7.12	-40.38	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	9.01	-108.87	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52573231

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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)	2.86	8.4	-36.93	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	8.87	-109.76	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52573232

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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)	2.94	6.45	-41.06	2	3	1	29	275.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	8.19	-114.25	3	3	2	30	276.424	4	↓ MOL2 SDF SMILES Flexibase

52573233

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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)	2.94	5.76	-42.96	2	3	1	29	275.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	7.59	-123.33	3	3	2	30	276.424	4	↓ MOL2 SDF SMILES Flexibase

52573234

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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)	2.97	7.3	-39.7	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	9.05	-113.8	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

52573235

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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)	2.97	6.62	-41.95	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	8.37	-123.61	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

63011522

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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	3.96	-4.41	2	3	0	38	264.344	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	6.18	-36.07	3	3	1	40	265.352	2	↓ MOL2 SDF SMILES Flexibase

63011523

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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	3.9	-4.14	2	3	0	38	264.344	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	6.09	-37.4	3	3	1	40	265.352	2	↓ MOL2 SDF SMILES Flexibase

55017480

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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)	2.23	4.4	-48.49	3	3	1	40	275.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	6.22	-119.98	4	3	2	41	276.424	4	↓ MOL2 SDF SMILES Flexibase

55017482

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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)	2.23	4.32	-48.77	3	3	1	40	275.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	6.23	-113.9	4	3	2	41	276.424	4	↓ MOL2 SDF SMILES Flexibase

55020664

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)	2.62	6.22	-7.23	0	3	0	36	270.376	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	8.5	-39.02	1	3	1	37	271.384	3	↓ MOL2 SDF SMILES Flexibase

55020666

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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)	2.62	6.85	-7.44	0	3	0	36	270.376	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	8.47	-38.38	1	3	1	37	271.384	3	↓ MOL2 SDF SMILES Flexibase

55023393

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)	2.52	3.77	-38.61	4	4	1	64	288.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	5.64	-111.77	5	4	2	65	289.423	4	↓ MOL2 SDF SMILES Flexibase

55023394

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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)	2.52	3.47	-39.04	4	4	1	64	288.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	5.54	-109.49	5	4	2	65	289.423	4	↓ MOL2 SDF SMILES Flexibase

55025431

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)	2.34	5.47	-7.84	2	3	0	38	304.459	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	7.18	-31.95	3	3	1	40	305.467	4	↓ MOL2 SDF SMILES Flexibase

55025434

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)	2.34	5.28	-8.65	2	3	0	38	304.459	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	6.92	-34.78	3	3	1	40	305.467	4	↓ MOL2 SDF SMILES Flexibase

42251250

Analogs

42251255

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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)	3.88	6.77	-3.15	0	2	0	12	328.225	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	8.88	-34.39	1	2	1	14	329.233	2	↓ MOL2 SDF SMILES Flexibase

42251255

Analogs

42251250

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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)	3.88	6.72	-3.1	0	2	0	12	328.225	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	8.83	-34.79	1	2	1	14	329.233	2	↓ MOL2 SDF SMILES Flexibase

42251269

Analogs

42251273

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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)	3.15	6.64	-6.55	0	4	0	39	289.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	8.85	-43.5	1	4	1	40	290.383	4	↓ MOL2 SDF SMILES Flexibase

42251273

Analogs

42251269

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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)	3.15	6.58	-6.46	0	4	0	39	289.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	8.77	-44.94	1	4	1	40	290.383	4	↓ MOL2 SDF SMILES Flexibase

42251278

Analogs

42251282
43423831
43423832
43423889
43423890

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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	6.61	-3.13	0	2	0	12	310.235	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	8.83	-36.22	1	2	1	14	311.243	2	↓ MOL2 SDF SMILES Flexibase

42251282

Analogs

43423831
43423832
43423889
43423890
43423891

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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	6.55	-2.87	0	2	0	12	310.235	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	8.74	-37.54	1	2	1	14	311.243	2	↓ MOL2 SDF SMILES Flexibase

42251298

Analogs

42251303
43427277
43427278

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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)	2.71	6.38	-6.2	0	3	0	36	256.349	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.6	-43.45	1	3	1	37	257.357	2	↓ MOL2 SDF SMILES Flexibase

42251303

Analogs

43427277
43427278
42251298

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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)	2.71	6.32	-6	0	3	0	36	256.349	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.51	-44.76	1	3	1	37	257.357	2	↓ MOL2 SDF SMILES Flexibase

42251308

Analogs

42251314

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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)	3.77	5.95	-5.03	0	3	0	22	340.261	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	8.18	-39.02	1	3	1	23	341.269	3	↓ MOL2 SDF SMILES Flexibase

42251314

Analogs

42251308

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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)	3.77	5.9	-4.89	0	3	0	22	340.261	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	8.09	-40.37	1	3	1	23	341.269	3	↓ MOL2 SDF SMILES Flexibase

42251319

Analogs

42251324
43425503
43425504

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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)	2.68	6.25	-6.54	0	3	0	36	256.349	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	8.44	-34.33	1	3	1	37	257.357	2	↓ MOL2 SDF SMILES Flexibase

42251324

Analogs

43425503
43425504
42251319

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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)	2.68	6.36	-6.41	0	3	0	36	256.349	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	8.39	-34.44	1	3	1	37	257.357	2	↓ MOL2 SDF SMILES Flexibase

42251338

Analogs

42251342
43424315
43424316
43424403
43424404

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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	6.46	-5.85	0	3	0	36	274.339	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	8.71	-39.64	1	3	1	37	275.347	2	↓ MOL2 SDF SMILES Flexibase

42251342

Analogs

43424315
43424316
43424403
43424404
43425513

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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	6.39	-5.63	0	3	0	36	274.339	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	8.62	-40.73	1	3	1	37	275.347	2	↓ MOL2 SDF SMILES Flexibase

42251347

Analogs

42251352
43424313
43424314
43424401
43424402

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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	6.46	-6.45	0	3	0	36	274.339	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	8.72	-42.39	1	3	1	37	275.347	2	↓ MOL2 SDF SMILES Flexibase

42251352

Analogs

43424313
43424314
43424401
43424402
43425511

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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	6.39	-6.32	0	3	0	36	274.339	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	8.62	-43.28	1	3	1	37	275.347	2	↓ MOL2 SDF SMILES Flexibase

42251384

Analogs

42251389

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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)	3.77	5.99	-3.68	0	3	0	22	340.261	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	8.22	-31.41	1	3	1	23	341.269	3	↓ MOL2 SDF SMILES Flexibase

42251389

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42251384

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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)	3.77	6.09	-3.64	0	3	0	22	340.261	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	8.31	-33.47	1	3	1	23	341.269	3	↓ MOL2 SDF SMILES Flexibase

42251411

Analogs

42251416

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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)	3.78	6.62	-2.94	0	2	0	12	310.235	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	8.83	-37.88	1	2	1	14	311.243	2	↓ MOL2 SDF SMILES Flexibase

42251416

Analogs

42251411

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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)	3.78	6.56	-2.7	0	2	0	12	310.235	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	8.75	-39.33	1	2	1	14	311.243	2	↓ MOL2 SDF SMILES Flexibase

42251440

Analogs

42251445

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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)	3.88	6.69	-3.55	0	2	0	12	328.225	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	8.95	-35.29	1	2	1	14	329.233	2	↓ MOL2 SDF SMILES Flexibase

42251445

Analogs

42251440

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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)	3.88	6.64	-3.38	0	2	0	12	328.225	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	8.86	-36.16	1	2	1	14	329.233	2	↓ MOL2 SDF SMILES Flexibase

42251460

Analogs

42251465

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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)	3.74	6.52	-3.05	0	2	0	12	310.235	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	8.79	-29.81	1	2	1	14	311.243	2	↓ MOL2 SDF SMILES Flexibase

42251465

Analogs

42251460

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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)	3.74	6.74	-2.8	0	2	0	12	310.235	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	8.74	-30.33	1	2	1	14	311.243	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 259706
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 = 259706 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=259706&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": "259706"        

    });
</script>

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