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ZINC Item

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64976674

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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)	4.34	9.54	-17.25	1	6	0	73	429.86	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	10.07	-51.28	2	6	1	74	430.868	5	↓ MOL2 SDF SMILES Flexibase

64976677

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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)	4.62	10.14	-18.14	1	6	0	73	425.897	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	10.68	-51.01	2	6	1	74	426.905	5	↓ MOL2 SDF SMILES Flexibase

64976680

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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)	4.58	10.13	-17.25	1	6	0	73	425.897	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	10.67	-49.85	2	6	1	74	426.905	5	↓ MOL2 SDF SMILES Flexibase

64976681

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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)	4.60	10.14	-18.41	1	6	0	73	425.897	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	10.67	-51.22	2	6	1	74	426.905	5	↓ MOL2 SDF SMILES Flexibase

64976682

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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)	4.29	9.54	-22	1	6	0	73	429.86	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	10.08	-55.23	2	6	1	74	430.868	5	↓ MOL2 SDF SMILES Flexibase

64976689

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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)	4.73	9.91	-21.37	1	7	0	82	441.896	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	10.45	-53.58	2	7	1	83	442.904	6	↓ MOL2 SDF SMILES Flexibase

64976690

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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)	5.88	11.8	-17.61	1	6	0	73	467.978	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.88	12.32	-50.64	2	6	1	74	468.986	6	↓ MOL2 SDF SMILES Flexibase

64976691

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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)	4.21	8.77	-20.61	1	7	0	82	441.896	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	9.3	-54.01	2	7	1	83	442.904	6	↓ MOL2 SDF SMILES Flexibase

64976692

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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)	4.31	9.54	-16.99	1	6	0	73	429.86	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	10.07	-49.88	2	6	1	74	430.868	5	↓ MOL2 SDF SMILES Flexibase

64976694

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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)	4.61	9.7	-18.17	1	7	0	82	455.923	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	10.24	-51.28	2	7	1	83	456.931	7	↓ MOL2 SDF SMILES Flexibase

64976699

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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)	3.94	9.63	-18.01	1	6	0	73	391.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	10.17	-48.31	2	6	1	74	392.46	5	↓ MOL2 SDF SMILES Flexibase

64976700

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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)	4.11	9.69	-16.6	1	6	0	73	409.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	10.24	-48.13	2	6	1	74	410.45	5	↓ MOL2 SDF SMILES Flexibase

64976702

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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)	4.39	10.31	-17.94	1	6	0	73	405.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	10.84	-48.19	2	6	1	74	406.487	5	↓ MOL2 SDF SMILES Flexibase

64976703

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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)	4.58	10.15	-18.94	1	6	0	73	425.897	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	10.69	-49.41	2	6	1	74	426.905	5	↓ MOL2 SDF SMILES Flexibase

64976704

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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)	4.73	10.25	-18.08	1	6	0	73	470.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	10.79	-49.52	2	6	1	74	471.356	5	↓ MOL2 SDF SMILES Flexibase

64976705

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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)	4.71	10.26	-18.49	1	6	0	73	470.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	10.8	-48.83	2	6	1	74	471.356	5	↓ MOL2 SDF SMILES Flexibase

64976713

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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)	4.35	10.31	-16.73	1	6	0	73	405.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	10.84	-46.87	2	6	1	74	406.487	5	↓ MOL2 SDF SMILES Flexibase

64976714

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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)	4.37	10.3	-18.17	1	6	0	73	405.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	10.83	-48.35	2	6	1	74	406.487	5	↓ MOL2 SDF SMILES Flexibase

64976715

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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)	4.06	9.71	-21.42	1	6	0	73	409.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	10.25	-52.26	2	6	1	74	410.45	5	↓ MOL2 SDF SMILES Flexibase

64976729

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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)	4.50	10.06	-21.04	1	7	0	82	421.478	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	10.61	-50.79	2	7	1	83	422.486	6	↓ MOL2 SDF SMILES Flexibase

64976730

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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)	4.00	8.95	-17.99	1	7	0	82	421.478	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	9.49	-48.54	2	7	1	83	422.486	6	↓ MOL2 SDF SMILES Flexibase

64976731

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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)	5.65	11.95	-17.23	1	6	0	73	447.56	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.65	12.49	-47.75	2	6	1	74	448.568	6	↓ MOL2 SDF SMILES Flexibase

64976732

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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	8.92	-20.08	1	7	0	82	421.478	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	9.47	-50.98	2	7	1	83	422.486	6	↓ MOL2 SDF SMILES Flexibase

64976733

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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)	3.59	8.86	-20.36	1	8	0	91	451.504	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	9.4	-51.74	2	8	1	92	452.512	7	↓ MOL2 SDF SMILES Flexibase

64976734

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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)	3.58	8.79	-19.87	1	9	0	100	481.53	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	9.33	-51.37	2	9	1	102	482.538	8	↓ MOL2 SDF SMILES Flexibase

64976735

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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)	4.60	10.14	-18.14	1	6	0	73	425.897	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	10.68	-49.57	2	6	1	74	426.905	5	↓ MOL2 SDF SMILES Flexibase

64976736

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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	9.7	-18.78	1	6	0	73	409.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	10.24	-50.44	2	6	1	74	410.45	5	↓ MOL2 SDF SMILES Flexibase

64976738

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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)	4.38	9.87	-17.86	1	7	0	82	435.505	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	10.4	-48.39	2	7	1	83	436.513	7	↓ MOL2 SDF SMILES Flexibase

64976742

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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)	4.11	9.7	-16.31	1	6	0	73	409.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	10.23	-47.92	2	6	1	74	410.45	5	↓ MOL2 SDF SMILES Flexibase

64976743

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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)	4.62	10.15	-16.03	1	6	0	73	425.897	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	10.68	-47.5	2	6	1	74	426.905	5	↓ MOL2 SDF SMILES Flexibase

64976746

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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)	4.39	10.3	-17.61	1	6	0	73	405.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	10.83	-47.89	2	6	1	74	406.487	5	↓ MOL2 SDF SMILES Flexibase

64976747

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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)	4.73	10.25	-17.77	1	6	0	73	470.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	10.78	-49.34	2	6	1	74	471.356	5	↓ MOL2 SDF SMILES Flexibase

64976748

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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)	4.71	10.26	-18.19	1	6	0	73	470.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	10.79	-48.73	2	6	1	74	471.356	5	↓ MOL2 SDF SMILES Flexibase

64976757

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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)	4.35	10.31	-16.48	1	6	0	73	405.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	10.84	-46.7	2	6	1	74	406.487	5	↓ MOL2 SDF SMILES Flexibase

64976758

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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)	4.37	10.29	-17.91	1	6	0	73	405.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	10.82	-48.12	2	6	1	74	406.487	5	↓ MOL2 SDF SMILES Flexibase

64976769

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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)	4.50	10.07	-20.73	1	7	0	82	421.478	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	10.6	-50.62	2	7	1	83	422.486	6	↓ MOL2 SDF SMILES Flexibase

64976770

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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)	4.00	8.95	-17.67	1	7	0	82	421.478	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	9.48	-48.4	2	7	1	83	422.486	6	↓ MOL2 SDF SMILES Flexibase

64976771

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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)	3.98	8.93	-19.78	1	7	0	82	421.478	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	9.46	-50.75	2	7	1	83	422.486	6	↓ MOL2 SDF SMILES Flexibase

64976772

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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)	3.59	8.86	-20.08	1	8	0	91	451.504	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	9.39	-51.62	2	8	1	92	452.512	7	↓ MOL2 SDF SMILES Flexibase

64976773

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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)	3.58	8.79	-19.52	1	9	0	100	481.53	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	9.32	-51.29	2	9	1	102	482.538	8	↓ MOL2 SDF SMILES Flexibase

64976774

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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)	4.60	10.14	-17.86	1	6	0	73	425.897	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	10.67	-49.42	2	6	1	74	426.905	5	↓ MOL2 SDF SMILES Flexibase

64976775

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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)	4.08	9.7	-18.42	1	6	0	73	409.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	10.23	-50.2	2	6	1	74	410.45	5	↓ MOL2 SDF SMILES Flexibase

64976777

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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)	4.38	9.86	-17.53	1	7	0	82	435.505	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	10.39	-48.13	2	7	1	83	436.513	7	↓ MOL2 SDF SMILES Flexibase

64976782

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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)	4.17	10.23	-16.95	1	6	0	73	405.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	10.77	-46.99	2	6	1	74	406.487	5	↓ MOL2 SDF SMILES Flexibase

64976783

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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)	4.33	10.29	-15.62	1	6	0	73	423.469	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	10.84	-46.8	2	6	1	74	424.477	5	↓ MOL2 SDF SMILES Flexibase

64976785

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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)	4.62	10.9	-16.99	1	6	0	73	419.506	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	11.43	-46.89	2	6	1	74	420.514	5	↓ MOL2 SDF SMILES Flexibase

64976786

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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)	4.80	10.74	-17.95	1	6	0	73	439.924	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.80	11.28	-48.17	2	6	1	74	440.932	5	↓ MOL2 SDF SMILES Flexibase

64976787

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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)	4.93	10.85	-17.48	1	6	0	73	484.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	11.39	-47.6	2	6	1	74	485.383	5	↓ MOL2 SDF SMILES Flexibase

64976795

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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)	4.57	10.9	-15.85	1	6	0	73	419.506	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	11.43	-45.59	2	6	1	74	420.514	5	↓ MOL2 SDF SMILES Flexibase

64976796

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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)	4.59	10.89	-17.24	1	6	0	73	419.506	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	11.42	-47.1	2	6	1	74	420.514	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 372694
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 = 372694 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=372694&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": "372694"        

    });
</script>

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