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ZINC Item

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36136244

Analogs

37806224
37806225
37806226
37806227
37806314

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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)	-0.36	3.95	-40.71	2	5	1	57	254.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.36	2.82	-16.73	1	5	0	53	253.346	2	↓ MOL2 SDF SMILES Flexibase

36136246

Analogs

37806224
37806225
37806226
37806227
37810741

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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)	-0.36	4.85	-39.07	2	5	1	57	254.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.36	3.72	-17.47	1	5	0	53	253.346	2	↓ MOL2 SDF SMILES Flexibase

36136248

Analogs

37806224
37806225
37806226
37806227
37810741

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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)	-0.36	3.98	-37.95	2	5	1	57	254.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.36	2.76	-16.3	1	5	0	53	253.346	2	↓ MOL2 SDF SMILES Flexibase

36136249

Analogs

37806224
37806225
37806226
37806227
37806314

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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)	-0.36	3.79	-32.15	2	5	1	57	254.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.36	3.64	-16.67	1	5	0	53	253.346	2	↓ MOL2 SDF SMILES Flexibase

13793969

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)	0.37	3.36	-11.82	0	5	0	58	260.359	2	↓ MOL2 SDF SMILES Flexibase

13793972

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)	0.37	3.38	-11.74	0	5	0	58	260.359	2	↓ MOL2 SDF SMILES Flexibase

62913611

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)	-0.04	4.32	-61.16	0	7	-1	98	317.387	3	↓ MOL2 SDF SMILES Flexibase

62913612

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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)	-0.04	4.39	-55.72	0	7	-1	98	317.387	3	↓ MOL2 SDF SMILES Flexibase

62913613

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)	-0.04	4.31	-55.7	0	7	-1	98	317.387	3	↓ MOL2 SDF SMILES Flexibase

62913614

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)	-0.04	4.4	-65.91	0	7	-1	98	317.387	3	↓ MOL2 SDF SMILES Flexibase

62915466

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)	0.34	4.7	-66.9	2	5	0	77	240.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.57	-51.41	1	5	-1	72	239.295	2	↓ MOL2 SDF SMILES Flexibase

62915467

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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)	0.34	4.95	-50.92	2	5	0	77	240.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.64	-55.25	1	5	-1	72	239.295	2	↓ MOL2 SDF SMILES Flexibase

62915468

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)	0.34	4.8	-53.63	2	5	0	77	240.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.51	-50.82	1	5	-1	72	239.295	2	↓ MOL2 SDF SMILES Flexibase

62915469

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)	0.34	4.79	-65.88	2	5	0	77	240.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.65	-54.98	1	5	-1	72	239.295	2	↓ MOL2 SDF SMILES Flexibase

62917038

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)	0.67	5.5	-59.05	2	5	0	77	254.33	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	4.23	-46.28	1	5	-1	72	253.322	3	↓ MOL2 SDF SMILES Flexibase

62917041

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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)	0.67	5.44	-49.49	2	5	0	77	254.33	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	4.14	-54.5	1	5	-1	72	253.322	3	↓ MOL2 SDF SMILES Flexibase

62917043

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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)	0.67	5.37	-62.84	2	5	0	77	254.33	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	4.23	-45.69	1	5	-1	72	253.322	3	↓ MOL2 SDF SMILES Flexibase

62917045

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)	0.67	5.28	-64.76	2	5	0	77	254.33	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	4.14	-54.25	1	5	-1	72	253.322	3	↓ MOL2 SDF SMILES Flexibase

62918190

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)	1.23	6.28	-59.19	2	5	0	77	268.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	5	-46.61	1	5	-1	72	267.349	4	↓ MOL2 SDF SMILES Flexibase

62918192

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)	1.23	6.2	-49.62	2	5	0	77	268.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	4.89	-54.84	1	5	-1	72	267.349	4	↓ MOL2 SDF SMILES Flexibase

62918196

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)	1.23	6.13	-63.06	2	5	0	77	268.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	5	-46.09	1	5	-1	72	267.349	4	↓ MOL2 SDF SMILES Flexibase

62918199

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)	1.23	6.03	-64.99	2	5	0	77	268.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	4.89	-54.64	1	5	-1	72	267.349	4	↓ MOL2 SDF SMILES Flexibase

62972171

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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)	0.49	4.99	-87.11	3	4	2	41	227.352	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	1.29	-8.13	1	4	0	36	225.336	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.7	-42.64	2	4	1	37	226.344	2	↓ MOL2 SDF SMILES Flexibase

62972172

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)	0.49	5.01	-95.97	3	4	2	41	227.352	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	1.29	-8.14	1	4	0	36	225.336	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.7	-42.62	2	4	1	37	226.344	2	↓ MOL2 SDF SMILES Flexibase

62972173

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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)	0.49	5	-95.87	3	4	2	41	227.352	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	1.26	-7.55	1	4	0	36	225.336	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.67	-41.72	2	4	1	37	226.344	2	↓ MOL2 SDF SMILES Flexibase

62972174

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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)	0.49	4.95	-87.32	3	4	2	41	227.352	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	1.26	-7.44	1	4	0	36	225.336	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.67	-41.63	2	4	1	37	226.344	2	↓ MOL2 SDF SMILES Flexibase

62972651

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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	5.98	-85.43	3	4	2	41	255.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.73	-7.83	1	4	0	36	253.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.73	-40.49	2	4	1	37	254.398	4	↓ MOL2 SDF SMILES Flexibase

62972652

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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	5.98	-93.94	3	4	2	41	255.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.59	-7.92	1	4	0	36	253.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.7	-40.57	2	4	1	37	254.398	4	↓ MOL2 SDF SMILES Flexibase

62972653

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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	6.04	-94.71	3	4	2	41	255.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.69	-7.23	1	4	0	36	253.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.69	-39.58	2	4	1	37	254.398	4	↓ MOL2 SDF SMILES Flexibase

62972654

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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	5.98	-86.32	3	4	2	41	255.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.55	-7.25	1	4	0	36	253.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.67	-39.63	2	4	1	37	254.398	4	↓ MOL2 SDF SMILES Flexibase

69351437

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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)	2.03	7.41	-13.86	0	5	0	50	282.384	3	↓ MOL2 SDF SMILES Flexibase

37826617

Analogs

39595192
39595195
29398567
29398570
36136244

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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)	-0.16	2.97	-39.92	3	5	1	66	240.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.16	1.84	-17.51	2	5	0	61	239.319	2	↓ MOL2 SDF SMILES Flexibase

37826618

Analogs

39595192
39595195
29398567
29398570
36136244

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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)	-0.16	3.25	-38.66	3	5	1	66	240.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.16	2.13	-16.8	2	5	0	61	239.319	2	↓ MOL2 SDF SMILES Flexibase

37826619

Analogs

39595192
39595195
29398567
29398570
36136244

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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)	-0.16	2.72	-37.58	3	5	1	66	240.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.16	1.77	-16.87	2	5	0	61	239.319	2	↓ MOL2 SDF SMILES Flexibase

37826620

Analogs

39595192
39595195
29398567
29398570
36136244

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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)	-0.16	2.19	-32.55	3	5	1	66	240.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.16	2.05	-16.09	2	5	0	61	239.319	2	↓ MOL2 SDF SMILES Flexibase

42144822

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)	-0.13	6.03	-78.73	0	7	-1	98	317.387	4	↓ MOL2 SDF SMILES Flexibase

42144823

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)	-0.13	5.45	-66.94	0	7	-1	98	317.387	4	↓ MOL2 SDF SMILES Flexibase

42434838

Analogs

42434839
42434840
42434841
42435009
42435010

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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	1.33	-35.01	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	0.08	-7.75	2	4	0	53	212.293	2	↓ MOL2 SDF SMILES Flexibase

42434839

Analogs

42434840
42434841
42435009
42435010
42435011

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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	1.28	-35.07	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	0.15	-8.28	2	4	0	53	212.293	2	↓ MOL2 SDF SMILES Flexibase

42434840

Analogs

42434841
42435009
42435010
42435011
42435012

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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	1.27	-35.12	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	0.11	-7.56	2	4	0	53	212.293	2	↓ MOL2 SDF SMILES Flexibase

42434841

Analogs

42435009
42435010
42435011
42435012
42434838

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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	1.37	-35.28	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	0.13	-8.27	2	4	0	53	212.293	2	↓ MOL2 SDF SMILES Flexibase

42435009

Analogs

42434841
42434840
42434839
42434838
42432542

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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)	0.43	1.98	-33.16	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	0.9	-8.17	2	4	0	53	226.32	2	↓ MOL2 SDF SMILES Flexibase

42435010

Analogs

42434841
42434840
42434839
42434838
42432542

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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)	0.43	1.62	-36.02	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	0.47	-7.9	2	4	0	53	226.32	2	↓ MOL2 SDF SMILES Flexibase

42435011

Analogs

42434841
42434840
42434839
42434838
42432542

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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)	0.43	1.84	-36.27	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	0.47	-6.53	2	4	0	53	226.32	2	↓ MOL2 SDF SMILES Flexibase

42435012

Analogs

42434841
42434840
42434839
42434838
42432542

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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)	0.43	2.01	-33.01	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	0.84	-7.7	2	4	0	53	226.32	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 65716
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 = 65716 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=65716&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": "65716"        

    });
</script>

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