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36968387

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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)	3.79	10.18	-36.67	2	1	1	17	308.467	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.59	-3.64	1	1	0	12	307.459	4	↓ MOL2 SDF SMILES Flexibase

36968389

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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)	3.79	9.95	-37.25	2	1	1	17	308.467	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.92	-4.33	1	1	0	12	307.459	4	↓ MOL2 SDF SMILES Flexibase

36968391

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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)	3.79	9.92	-37.17	2	1	1	17	308.467	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	9.33	-3.71	1	1	0	12	307.459	4	↓ MOL2 SDF SMILES Flexibase

36968393

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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)	3.79	10.17	-36.74	2	1	1	17	308.467	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.69	-5.47	1	1	0	12	307.459	4	↓ MOL2 SDF SMILES Flexibase

36968488

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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)	4.09	9.31	-43.46	2	1	1	17	328.885	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	8.79	-3.7	1	1	0	12	327.877	3	↓ MOL2 SDF SMILES Flexibase

36968490

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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)	4.09	9.95	-44.17	2	1	1	17	328.885	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	8.87	-4.84	1	1	0	12	327.877	3	↓ MOL2 SDF SMILES Flexibase

36968492

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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)	4.09	9.97	-44.19	2	1	1	17	328.885	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	9.24	-4.49	1	1	0	12	327.877	3	↓ MOL2 SDF SMILES Flexibase

36968494

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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)	4.09	9.34	-43.46	2	1	1	17	328.885	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	9.28	-5.82	1	1	0	12	327.877	3	↓ MOL2 SDF SMILES Flexibase

36968540

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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)	3.51	10.16	-39.83	2	1	1	17	308.467	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	9.07	-4.79	1	1	0	12	307.459	3	↓ MOL2 SDF SMILES Flexibase

36968542

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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)	3.51	9.53	-39.77	2	1	1	17	308.467	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	8.98	-3.93	1	1	0	12	307.459	3	↓ MOL2 SDF SMILES Flexibase

36968544

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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)	3.51	9.54	-39.77	2	1	1	17	308.467	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	9.49	-5.53	1	1	0	12	307.459	3	↓ MOL2 SDF SMILES Flexibase

36968546

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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)	3.51	10.18	-39.91	2	1	1	17	308.467	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	9.44	-4.34	1	1	0	12	307.459	3	↓ MOL2 SDF SMILES Flexibase

36968580

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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)	3.29	8.68	-39.98	2	1	1	17	294.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	8.16	-3.74	1	1	0	12	293.432	3	↓ MOL2 SDF SMILES Flexibase

36968582

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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)	3.29	9.33	-40.06	2	1	1	17	294.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	8.25	-4.55	1	1	0	12	293.432	3	↓ MOL2 SDF SMILES Flexibase

36968584

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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)	3.29	9.35	-40.1	2	1	1	17	294.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	8.61	-4.15	1	1	0	12	293.432	3	↓ MOL2 SDF SMILES Flexibase

36968586

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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)	3.29	8.72	-40.03	2	1	1	17	294.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	8.66	-5.25	1	1	0	12	293.432	3	↓ MOL2 SDF SMILES Flexibase

37072550

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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)	3.90	10.64	-35.32	2	1	1	17	304.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	8.96	-3.18	1	1	0	12	303.496	4	↓ MOL2 SDF SMILES Flexibase

37072551

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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)	3.90	10.34	-36.9	2	1	1	17	304.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	9.29	-4.33	1	1	0	12	303.496	4	↓ MOL2 SDF SMILES Flexibase

37072552

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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)	3.90	10.33	-36.85	2	1	1	17	304.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	9.74	-3.22	1	1	0	12	303.496	4	↓ MOL2 SDF SMILES Flexibase

37072553

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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)	3.90	10.58	-35.71	2	1	1	17	304.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	9.13	-4.54	1	1	0	12	303.496	4	↓ MOL2 SDF SMILES Flexibase

37073298

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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	10.63	-36.03	2	1	1	17	324.922	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	9.05	-3.01	1	1	0	12	323.914	4	↓ MOL2 SDF SMILES Flexibase

37073299

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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	10.4	-36.51	2	1	1	17	324.922	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	9.37	-3.89	1	1	0	12	323.914	4	↓ MOL2 SDF SMILES Flexibase

37073300

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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	10.38	-36.42	2	1	1	17	324.922	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	9.79	-3.17	1	1	0	12	323.914	4	↓ MOL2 SDF SMILES Flexibase

37073301

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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	10.62	-36.11	2	1	1	17	324.922	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	9.15	-4.74	1	1	0	12	323.914	4	↓ MOL2 SDF SMILES Flexibase

37073354

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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	9.76	-42.67	2	1	1	17	345.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	9.24	-3.19	1	1	0	12	344.332	3	↓ MOL2 SDF SMILES Flexibase

37073355

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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	10.41	-43.35	2	1	1	17	345.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	9.31	-4.39	1	1	0	12	344.332	3	↓ MOL2 SDF SMILES Flexibase

37073356

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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	10.43	-43.43	2	1	1	17	345.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	9.69	-3.94	1	1	0	12	344.332	3	↓ MOL2 SDF SMILES Flexibase

37073357

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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	9.78	-42.68	2	1	1	17	345.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	9.74	-5.17	1	1	0	12	344.332	3	↓ MOL2 SDF SMILES Flexibase

37073380

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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)	4.03	10.61	-39.11	2	1	1	17	324.922	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	9.51	-4.3	1	1	0	12	323.914	3	↓ MOL2 SDF SMILES Flexibase

37073381

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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)	4.03	9.98	-38.99	2	1	1	17	324.922	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	9.43	-3.43	1	1	0	12	323.914	3	↓ MOL2 SDF SMILES Flexibase

37073382

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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)	4.03	9.98	-39.01	2	1	1	17	324.922	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	9.94	-4.84	1	1	0	12	323.914	3	↓ MOL2 SDF SMILES Flexibase

37073383

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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)	4.03	10.63	-39.15	2	1	1	17	324.922	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	9.9	-3.78	1	1	0	12	323.914	3	↓ MOL2 SDF SMILES Flexibase

37073401

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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)	3.81	9.14	-39.28	2	1	1	17	310.895	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.61	-3.23	1	1	0	12	309.887	3	↓ MOL2 SDF SMILES Flexibase

37073402

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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)	3.81	9.78	-39.32	2	1	1	17	310.895	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.69	-4.05	1	1	0	12	309.887	3	↓ MOL2 SDF SMILES Flexibase

37073403

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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)	3.81	9.8	-39.35	2	1	1	17	310.895	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	9.07	-3.63	1	1	0	12	309.887	3	↓ MOL2 SDF SMILES Flexibase

37073404

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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)	3.81	9.16	-39.25	2	1	1	17	310.895	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	9.11	-4.62	1	1	0	12	309.887	3	↓ MOL2 SDF SMILES Flexibase

37087990

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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)	2.29	10.04	-29.86	2	3	0	57	319.451	5	↓ MOL2 SDF SMILES Flexibase

37087991

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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)	2.29	9.84	-28	2	3	0	57	319.451	5	↓ MOL2 SDF SMILES Flexibase

37087992

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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)	2.29	9.79	-28.21	2	3	0	57	319.451	5	↓ MOL2 SDF SMILES Flexibase

37087993

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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)	2.29	10.08	-29.54	2	3	0	57	319.451	5	↓ MOL2 SDF SMILES Flexibase

70090611

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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)	3.67	8.79	-4.75	1	1	0	12	307.459	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	9.87	-39.67	2	1	1	17	308.467	3	↓ MOL2 SDF SMILES Flexibase

70090612

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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)	3.67	8.69	-3.8	1	1	0	12	307.459	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	9.21	-39.77	2	1	1	17	308.467	3	↓ MOL2 SDF SMILES Flexibase

70090613

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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)	3.67	9.21	-5.5	1	1	0	12	307.459	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	9.25	-39.55	2	1	1	17	308.467	3	↓ MOL2 SDF SMILES Flexibase

70090614

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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)	3.67	9.15	-4.36	1	1	0	12	307.459	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	9.87	-39.87	2	1	1	17	308.467	3	↓ MOL2 SDF SMILES Flexibase

70091052

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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)	4.18	9.23	-4.32	1	1	0	12	323.914	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	10.32	-38.91	2	1	1	17	324.922	3	↓ MOL2 SDF SMILES Flexibase

70091053

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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)	4.18	9.15	-3.26	1	1	0	12	323.914	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	9.67	-39.02	2	1	1	17	324.922	3	↓ MOL2 SDF SMILES Flexibase

70091054

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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)	4.18	9.65	-4.83	1	1	0	12	323.914	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	9.69	-38.87	2	1	1	17	324.922	3	↓ MOL2 SDF SMILES Flexibase

70091055

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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)	4.18	9.6	-3.78	1	1	0	12	323.914	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	10.32	-39.09	2	1	1	17	324.922	3	↓ MOL2 SDF SMILES Flexibase

70091346

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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)	3.53	9.8	-38.39	2	1	1	17	290.477	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.72	-4.81	1	1	0	12	289.469	3	↓ MOL2 SDF SMILES Flexibase

70091347

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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)	3.53	9.16	-38.5	2	1	1	17	290.477	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.63	-3.69	1	1	0	12	289.469	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 125359
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 = 125359 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=125359&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": "125359"        

    });
</script>

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