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ZINC Item

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52852459

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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)	2.04	6.73	-10.28	2	3	0	44	229.308	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	7.22	-33.75	3	3	1	45	230.316	2	↓ MOL2 SDF SMILES Flexibase

52852461

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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)	2.13	6.5	-10.22	2	3	0	44	243.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	6.94	-26.87	3	3	1	45	244.343	2	↓ MOL2 SDF SMILES Flexibase

52852462

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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)	2.70	7.1	-9.87	2	3	0	44	257.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	7.25	-25.98	3	3	1	45	258.37	3	↓ MOL2 SDF SMILES Flexibase

52852464

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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	7.88	-9.56	2	3	0	44	271.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	8.03	-25.93	3	3	1	45	272.397	4	↓ MOL2 SDF SMILES Flexibase

52852466

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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)	3.19	7.57	-9.59	2	3	0	44	271.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	7.84	-24.4	3	3	1	45	272.397	3	↓ MOL2 SDF SMILES Flexibase

52852469

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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)	3.85	7.51	-9.55	2	3	0	44	285.416	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	7.94	-23.45	3	3	1	45	286.424	3	↓ MOL2 SDF SMILES Flexibase

52852471

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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)	3.04	6.58	-9.66	2	3	0	44	297.305	3	↓ MOL2 SDF SMILES Flexibase

52852780

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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)	2.41	6.87	-8.99	2	3	0	44	243.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	7.36	-26.25	3	3	1	45	244.343	2	↓ MOL2 SDF SMILES Flexibase

52852781

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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)	2.41	6.86	-9	2	3	0	44	243.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	7.35	-26.27	3	3	1	45	244.343	2	↓ MOL2 SDF SMILES Flexibase

52852782

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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)	2.49	6.63	-10.34	2	3	0	44	257.362	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	7.08	-27.71	3	3	1	45	258.37	2	↓ MOL2 SDF SMILES Flexibase

52852783

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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)	2.49	6.63	-10.31	2	3	0	44	257.362	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	7.07	-27.76	3	3	1	45	258.37	2	↓ MOL2 SDF SMILES Flexibase

52852784

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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)	3.07	7.25	-10.01	2	3	0	44	271.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	7.5	-26.08	3	3	1	45	272.397	3	↓ MOL2 SDF SMILES Flexibase

52852786

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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)	3.07	7.24	-9.86	2	3	0	44	271.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	7.49	-26.3	3	3	1	45	272.397	3	↓ MOL2 SDF SMILES Flexibase

52852788

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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	7.85	-9.58	2	3	0	44	285.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8.28	-25.99	3	3	1	45	286.424	4	↓ MOL2 SDF SMILES Flexibase

52852790

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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	7.84	-9.45	2	3	0	44	285.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8.27	-26.13	3	3	1	45	286.424	4	↓ MOL2 SDF SMILES Flexibase

52852791

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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)	3.55	7.53	-9.47	2	3	0	44	285.416	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	8.11	-24.37	3	3	1	45	286.424	3	↓ MOL2 SDF SMILES Flexibase

52852792

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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)	3.55	7.52	-9.48	2	3	0	44	285.416	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	8.1	-24.45	3	3	1	45	286.424	3	↓ MOL2 SDF SMILES Flexibase

52852795

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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)	4.22	7.81	-9.58	2	3	0	44	299.443	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.29	-22.7	3	3	1	45	300.451	3	↓ MOL2 SDF SMILES Flexibase

52852796

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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)	4.22	7.8	-9.51	2	3	0	44	299.443	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.31	-22.72	3	3	1	45	300.451	3	↓ MOL2 SDF SMILES Flexibase

52852798

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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)	3.41	6.95	-7.88	2	3	0	44	311.332	3	↓ MOL2 SDF SMILES Flexibase

52852800

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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)	3.41	6.92	-7.84	2	3	0	44	311.332	3	↓ MOL2 SDF SMILES Flexibase

52853274

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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)	2.27	7.56	-10.45	2	3	0	44	243.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	8.05	-33.64	3	3	1	45	244.343	2	↓ MOL2 SDF SMILES Flexibase

52853277

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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)	2.35	7.34	-10.94	2	3	0	44	257.362	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	7.78	-28.62	3	3	1	45	258.37	2	↓ MOL2 SDF SMILES Flexibase

52853278

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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)	2.92	7.94	-10.02	2	3	0	44	271.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.08	-25.99	3	3	1	45	272.397	3	↓ MOL2 SDF SMILES Flexibase

52853280

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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)	3.43	8.71	-9.72	2	3	0	44	285.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	8.86	-25.87	3	3	1	45	286.424	4	↓ MOL2 SDF SMILES Flexibase

52853282

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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)	3.41	8.4	-9.69	2	3	0	44	285.416	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	8.67	-24.37	3	3	1	45	286.424	3	↓ MOL2 SDF SMILES Flexibase

52853285

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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)	4.08	8.35	-9.72	2	3	0	44	299.443	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	8.74	-23.36	3	3	1	45	300.451	3	↓ MOL2 SDF SMILES Flexibase

52853287

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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)	3.27	7.42	-9.83	2	3	0	44	311.332	3	↓ MOL2 SDF SMILES Flexibase

52853849

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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	7.56	-8.62	2	3	0	44	257.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	8.05	-26.04	3	3	1	45	258.37	3	↓ MOL2 SDF SMILES Flexibase

52853851

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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	7.79	-8.71	2	3	0	44	257.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	8.27	-25.75	3	3	1	45	258.37	3	↓ MOL2 SDF SMILES Flexibase

52853853

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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)	3.00	7.31	-9.93	2	3	0	44	271.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.75	-27.53	3	3	1	45	272.397	3	↓ MOL2 SDF SMILES Flexibase

52853855

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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)	3.00	7.59	-10.06	2	3	0	44	271.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	8.03	-27.42	3	3	1	45	272.397	3	↓ MOL2 SDF SMILES Flexibase

52853856

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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	7.89	-9.53	2	3	0	44	285.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8.2	-25.77	3	3	1	45	286.424	4	↓ MOL2 SDF SMILES Flexibase

52853857

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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	8.16	-9.61	2	3	0	44	285.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8.44	-25.88	3	3	1	45	286.424	4	↓ MOL2 SDF SMILES Flexibase

52853859

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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)	4.07	8.55	-9.2	2	3	0	44	299.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	8.98	-25.73	3	3	1	45	300.451	5	↓ MOL2 SDF SMILES Flexibase

52853861

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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)	4.07	8.66	-9.29	2	3	0	44	299.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	9.22	-25.72	3	3	1	45	300.451	5	↓ MOL2 SDF SMILES Flexibase

52853863

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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)	4.05	8.23	-9.17	2	3	0	44	299.443	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	8.81	-24.06	3	3	1	45	300.451	4	↓ MOL2 SDF SMILES Flexibase

52853865

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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)	4.05	8.47	-9.22	2	3	0	44	299.443	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	9.04	-24.04	3	3	1	45	300.451	4	↓ MOL2 SDF SMILES Flexibase

52853883

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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)	3.47	8.34	-8.45	2	3	0	44	271.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	8.83	-26.21	3	3	1	45	272.397	4	↓ MOL2 SDF SMILES Flexibase

52853885

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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)	3.47	8.56	-8.55	2	3	0	44	271.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	9.05	-26	3	3	1	45	272.397	4	↓ MOL2 SDF SMILES Flexibase

52853887

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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)	3.56	8.09	-9.77	2	3	0	44	285.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	8.53	-27.77	3	3	1	45	286.424	4	↓ MOL2 SDF SMILES Flexibase

52853888

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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)	3.56	8.36	-9.89	2	3	0	44	285.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	8.8	-27.81	3	3	1	45	286.424	4	↓ MOL2 SDF SMILES Flexibase

52853890

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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)	4.13	8.68	-9.44	2	3	0	44	299.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	8.97	-25.99	3	3	1	45	300.451	5	↓ MOL2 SDF SMILES Flexibase

52853892

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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)	4.13	8.87	-9.46	2	3	0	44	299.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	8.95	-26.25	3	3	1	45	300.451	5	↓ MOL2 SDF SMILES Flexibase

52853983

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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)	3.21	7.5	-9.15	2	3	0	44	277.78	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.98	-28.31	3	3	1	45	278.788	2	↓ MOL2 SDF SMILES Flexibase

52853985

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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)	3.21	7.49	-9.16	2	3	0	44	277.78	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.98	-28.26	3	3	1	45	278.788	2	↓ MOL2 SDF SMILES Flexibase

52853987

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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)	3.29	7.24	-10.53	2	3	0	44	291.807	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	7.68	-30.23	3	3	1	45	292.815	2	↓ MOL2 SDF SMILES Flexibase

52853988

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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)	3.29	7.26	-10.52	2	3	0	44	291.807	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	7.7	-30.28	3	3	1	45	292.815	2	↓ MOL2 SDF SMILES Flexibase

52853989

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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)	3.87	7.87	-10.14	2	3	0	44	305.834	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	8.12	-28.45	3	3	1	45	306.842	3	↓ MOL2 SDF SMILES Flexibase

52853991

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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)	3.87	7.87	-10	2	3	0	44	305.834	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	8.11	-28.63	3	3	1	45	306.842	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28067
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 = 28067 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28067&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": "28067"        

    });
</script>

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