ZINC 12

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)	-0.17	4.32	-44.95	3	7	1	92	312.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	2.85	-14.15	2	7	0	88	311.382	5	↓ MOL2 SDF SMILES Flexibase

66146292

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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)	-0.17	4.52	-44.89	3	7	1	92	312.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	3.34	-17.7	2	7	0	88	311.382	5	↓ MOL2 SDF SMILES Flexibase

66146293

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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)	-0.17	3.81	-50.27	3	7	1	92	312.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	2.43	-12.73	2	7	0	88	311.382	5	↓ MOL2 SDF SMILES Flexibase

66146295

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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)	-0.17	3.83	-47.88	3	7	1	92	312.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	2.72	-15.55	2	7	0	88	311.382	5	↓ MOL2 SDF SMILES Flexibase

66146304

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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)	0.33	5.12	-44.83	3	7	1	92	326.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	3.64	-14.09	2	7	0	88	325.409	6	↓ MOL2 SDF SMILES Flexibase

66146306

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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)	0.33	5.32	-44.76	3	7	1	92	326.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	4.14	-17.55	2	7	0	88	325.409	6	↓ MOL2 SDF SMILES Flexibase

66146308

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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)	0.33	4.61	-50.18	3	7	1	92	326.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	3.22	-12.56	2	7	0	88	325.409	6	↓ MOL2 SDF SMILES Flexibase

66146311

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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)	0.33	4.63	-47.82	3	7	1	92	326.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	3.52	-15.38	2	7	0	88	325.409	6	↓ MOL2 SDF SMILES Flexibase

66146415

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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)	0.89	5.9	-44.9	3	7	1	92	340.444	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	4.43	-13.86	2	7	0	88	339.436	7	↓ MOL2 SDF SMILES Flexibase

66146417

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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)	0.89	6.11	-44.78	3	7	1	92	340.444	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	4.93	-17.46	2	7	0	88	339.436	7	↓ MOL2 SDF SMILES Flexibase

66146420

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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)	0.89	5.41	-50.23	3	7	1	92	340.444	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	4.01	-12.37	2	7	0	88	339.436	7	↓ MOL2 SDF SMILES Flexibase

66146423

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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)	0.89	5.41	-47.8	3	7	1	92	340.444	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	4.31	-15.22	2	7	0	88	339.436	7	↓ MOL2 SDF SMILES Flexibase

66146425

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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)	-0.75	3.8	-48.01	3	8	1	102	342.416	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.75	2.63	-19.79	2	8	0	97	341.408	7	↓ MOL2 SDF SMILES Flexibase

66146427

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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)	-0.75	3.03	-50.11	3	8	1	102	342.416	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.75	1.93	-18.61	2	8	0	97	341.408	7	↓ MOL2 SDF SMILES Flexibase

66146429

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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)	-0.75	3.09	-49.95	3	8	1	102	342.416	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.75	2.02	-18.17	2	8	0	97	341.408	7	↓ MOL2 SDF SMILES Flexibase

66146431

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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)	-0.75	3.76	-47.39	3	8	1	102	342.416	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.75	2.54	-19.02	2	8	0	97	341.408	7	↓ MOL2 SDF SMILES Flexibase

66146439

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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)	0.57	6.02	-45.48	3	7	1	92	340.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	4.85	-17.87	2	7	0	88	339.436	6	↓ MOL2 SDF SMILES Flexibase

66146441

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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)	0.57	5.25	-47.64	3	7	1	92	340.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	4.16	-16.48	2	7	0	88	339.436	6	↓ MOL2 SDF SMILES Flexibase

66146444

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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)	0.57	5.32	-47.09	3	7	1	92	340.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	4.24	-16.01	2	7	0	88	339.436	6	↓ MOL2 SDF SMILES Flexibase

66146447

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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)	0.57	5.98	-44.5	3	7	1	92	340.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	4.77	-16.97	2	7	0	88	339.436	6	↓ MOL2 SDF SMILES Flexibase

66146462

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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)	1.40	6.69	-44.86	3	7	1	92	354.471	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.21	-13.82	2	7	0	88	353.463	8	↓ MOL2 SDF SMILES Flexibase

66146463

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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)	1.40	6.89	-44.82	3	7	1	92	354.471	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.71	-17.4	2	7	0	88	353.463	8	↓ MOL2 SDF SMILES Flexibase

66146465

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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)	1.40	6.19	-50.23	3	7	1	92	354.471	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.79	-12.28	2	7	0	88	353.463	8	↓ MOL2 SDF SMILES Flexibase

66146466

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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)	1.40	6.18	-47.8	3	7	1	92	354.471	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.08	-15.24	2	7	0	88	353.463	8	↓ MOL2 SDF SMILES Flexibase

66146481

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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)	1.11	6.67	-45.45	3	7	1	92	354.471	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	5.5	-17.72	2	7	0	88	353.463	7	↓ MOL2 SDF SMILES Flexibase

66146483

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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)	1.11	5.9	-47.58	3	7	1	92	354.471	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	4.8	-16.42	2	7	0	88	353.463	7	↓ MOL2 SDF SMILES Flexibase

66146484

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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)	1.11	5.96	-47.08	3	7	1	92	354.471	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	4.89	-15.93	2	7	0	88	353.463	7	↓ MOL2 SDF SMILES Flexibase

66146485

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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)	1.11	6.63	-44.55	3	7	1	92	354.471	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	5.41	-16.98	2	7	0	88	353.463	7	↓ MOL2 SDF SMILES Flexibase

66146532

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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)	0.69	5.79	-45.1	3	7	1	92	340.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	4.34	-13.72	2	7	0	88	339.436	6	↓ MOL2 SDF SMILES Flexibase

66146534

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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)	0.69	5.8	-45.09	3	7	1	92	340.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	4.33	-13.66	2	7	0	88	339.436	6	↓ MOL2 SDF SMILES Flexibase

66146536

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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)	0.69	5.99	-44.74	3	7	1	92	340.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	4.81	-17.5	2	7	0	88	339.436	6	↓ MOL2 SDF SMILES Flexibase

66146538

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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)	0.69	5.99	-44.84	3	7	1	92	340.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	4.81	-17.51	2	7	0	88	339.436	6	↓ MOL2 SDF SMILES Flexibase

69948010

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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)	1.09	4.18	-14.06	1	7	0	79	311.382	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 227318
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 = 227318 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=227318&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": "227318"        

    });
</script>

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