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)	5.07	12.8	-102.82	3	5	0	59	422.569	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.07	13.27	-29.16	1	5	0	61	420.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	12.69	-41.54	2	5	1	58	421.561	6	↓ MOL2 SDF SMILES Flexibase

62957634

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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)	4.69	12.15	-107.65	3	5	0	59	408.542	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.69	12.62	-29.48	1	5	0	61	406.526	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.69	12.05	-41.94	2	5	1	58	407.534	6	↓ MOL2 SDF SMILES Flexibase

62957635

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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)	5.40	12.95	-96.01	3	5	0	59	436.596	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.40	13.58	-28.4	1	5	0	61	434.58	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.40	12.82	-39.29	2	5	1	58	435.588	6	↓ MOL2 SDF SMILES Flexibase

62957636

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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)	5.40	13.29	-96.68	3	5	0	59	436.596	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.40	13.74	-27.41	1	5	0	61	434.58	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.40	13.17	-39.32	2	5	1	58	435.588	6	↓ MOL2 SDF SMILES Flexibase

62957637

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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)	5.02	12.3	-100.76	3	5	0	59	422.569	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.02	12.95	-28.73	1	5	0	61	420.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	12.18	-39.66	2	5	1	58	421.561	6	↓ MOL2 SDF SMILES Flexibase

62957638

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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)	5.02	12.64	-101.17	3	5	0	59	422.569	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.02	13.1	-27.69	1	5	0	61	420.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	12.53	-39.71	2	5	1	58	421.561	6	↓ MOL2 SDF SMILES Flexibase

62957639

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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)	5.31	13.24	-78.49	3	5	0	59	436.596	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	13.69	-27.84	1	5	0	61	434.58	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.31	13.13	-39.58	2	5	1	58	435.588	6	↓ MOL2 SDF SMILES Flexibase

62957640

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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)	5.31	12.93	-78.49	3	5	0	59	436.596	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	13.59	-28.88	1	5	0	61	434.58	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.31	12.82	-40.36	2	5	1	58	435.588	6	↓ MOL2 SDF SMILES Flexibase

62957641

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.93	12.61	-78.58	3	5	59	422.569	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.93	13.05	-28.42	1	5	61	420.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	13.19	-56.81	2	5	62	421.561	6	↓ MOL2 SDF SMILES Flexibase

62957642

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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)	4.93	12.31	-78.77	3	5	0	59	422.569	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.93	12.95	-29.36	1	5	0	61	420.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	12.19	-40.86	2	5	1	58	421.561	6	↓ MOL2 SDF SMILES Flexibase

62957643

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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)	5.31	13.41	-103.23	3	5	0	59	436.596	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	13.88	-29.12	1	5	0	61	434.58	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.31	13.31	-42.58	2	5	1	58	435.588	6	↓ MOL2 SDF SMILES Flexibase

62957644

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.93	12.32	-107.4	3	5	59	422.569	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.93	13.08	-29.9	1	5	61	420.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	13.2	-74.75	2	5	62	421.561	6	↓ MOL2 SDF SMILES Flexibase

62977197

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.79	13.85	-75.09	3	5	59	450.623	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	14.27	-28.18	1	5	61	448.607	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.79	14.41	-55.6	2	5	62	449.615	6	↓ MOL2 SDF SMILES Flexibase

62977198

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.79	13.85	-75.96	3	5	59	450.623	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	14.28	-27.42	1	5	61	448.607	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.79	14.43	-55.24	2	5	62	449.615	6	↓ MOL2 SDF SMILES Flexibase

62977199

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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)	5.79	13.85	-75.85	3	5	0	59	450.623	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	14.27	-27.9	1	5	0	61	448.607	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.79	13.71	-39.24	2	5	1	58	449.615	6	↓ MOL2 SDF SMILES Flexibase

62977200

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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)	5.41	13.2	-78.05	3	5	0	59	436.596	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.41	13.65	-28.62	1	5	0	61	434.58	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.41	13.09	-40.19	2	5	1	58	435.588	6	↓ MOL2 SDF SMILES Flexibase

62977201

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.41	13.21	-78.85	3	5	59	436.596	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.41	13.66	-27.97	1	5	61	434.58	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.41	13.79	-56.6	2	5	62	435.588	6	↓ MOL2 SDF SMILES Flexibase

62977202

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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)	5.41	13.21	-78.73	3	5	0	59	436.596	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.41	13.65	-28.51	1	5	0	61	434.58	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.41	13.09	-39.74	2	5	1	58	435.588	6	↓ MOL2 SDF SMILES Flexibase

62977228

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Popular Name: ethyl ethyl

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.17	14.2	-87.32	3	7	86	494.632	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.17	11.79	-12.78	1	7	83	492.616	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.17	14.65	-34.52	1	7	87	492.616	9	↓ MOL2 SDF SMILES Flexibase

62977229

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Popular Name: ethyl ethyl

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.80	13.27	-85.76	3	7	86	480.605	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.80	10.89	-12.04	1	7	83	478.589	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.80	13.92	-37.48	1	7	87	478.589	9	↓ MOL2 SDF SMILES Flexibase

62977230

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Popular Name: ethyl ethyl

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.17	14.32	-101.36	3	7	86	494.632	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.17	14.78	-29.62	1	7	87	492.616	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.17	11.92	-11.25	1	7	83	492.616	9	↓ MOL2 SDF SMILES Flexibase

62977231

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Popular Name: ethyl ethyl

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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)	5.17	13.87	-101.22	3	7	0	86	494.632	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.17	12.4	-47.65	0	7	-1	86	491.608	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.17	11.65	-10.66	1	7	0	83	492.616	9	↓ MOL2 SDF SMILES Flexibase

62977232

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Popular Name: ethyl ethyl

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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)	4.80	13.66	-105.8	3	7	0	86	480.605	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.80	14.13	-30.03	1	7	0	87	478.589	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.80	11.87	-45.08	0	7	-1	86	477.581	9	↓ MOL2 SDF SMILES Flexibase

62977233

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Popular Name: ethyl ethyl

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.80	13.22	-105.87	3	7	86	480.605	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.80	11.01	-10.75	1	7	83	478.589	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.80	13.97	-31.1	1	7	87	478.589	9	↓ MOL2 SDF SMILES Flexibase

41510829

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41510889
41510897
41510900
41510904
41510936

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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)	4.66	11.07	-41.08	2	4	1	55	364.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	11.65	-27.75	1	4	0	58	363.457	3	↓ MOL2 SDF SMILES Flexibase

41510832

Analogs

41512716

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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	10.47	-42.3	2	4	1	55	368.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	11.05	-27.79	1	4	0	58	367.42	3	↓ MOL2 SDF SMILES Flexibase

41510836

Analogs

41512719

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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)	4.89	10.92	-41.69	2	4	1	55	384.883	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	11.5	-27.2	1	4	0	58	383.875	3	↓ MOL2 SDF SMILES Flexibase

41510839

Analogs

41510884
41512723

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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)	5.50	10.96	-44.79	2	4	1	55	419.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.50	11.72	-28.59	1	4	0	58	418.32	3	↓ MOL2 SDF SMILES Flexibase

41510843

Analogs

41510884
41512726
41512774

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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)	4.84	10.83	-44.74	2	4	1	55	384.883	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	11.41	-30.02	1	4	0	58	383.875	3	↓ MOL2 SDF SMILES Flexibase

41510847

Analogs

41512730

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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)	4.33	10.45	-45.64	2	4	1	55	368.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	11.03	-30.86	1	4	0	58	367.42	3	↓ MOL2 SDF SMILES Flexibase

41510850

Analogs

41510865
41510893
41512734
41512754
41512782

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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	9.38	-44.16	2	5	1	64	380.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	10.14	-30.83	1	5	0	67	379.456	4	↓ MOL2 SDF SMILES Flexibase

41510857

Analogs

41512742
41512746
8742998

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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)	3.86	9.64	-46.93	2	6	1	73	410.49	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	10.21	-32.21	1	6	0	76	409.482	5	↓ MOL2 SDF SMILES Flexibase

41510861

Analogs

41512750

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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)	4.96	10.59	-40.13	2	4	1	55	402.873	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	11.36	-28.28	1	4	0	58	401.865	3	↓ MOL2 SDF SMILES Flexibase

41510865

Analogs

41510893
41512734
41512754
41512782
41584012

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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)	4.26	8.68	-46.29	2	6	1	73	410.49	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	9.45	-32.17	1	6	0	76	409.482	5	↓ MOL2 SDF SMILES Flexibase

41510869

Analogs

41512758
41584019

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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)	4.26	8.66	-40.75	2	6	1	73	410.49	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	9.43	-28.34	1	6	0	76	409.482	5	↓ MOL2 SDF SMILES Flexibase

41510872

Analogs

41510944
41512762
41512838

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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)	5.73	12.31	-41.26	2	4	1	55	392.519	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.73	12.89	-27.44	1	4	0	58	391.511	4	↓ MOL2 SDF SMILES Flexibase

41510876

Analogs

41512766

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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)	4.15	10.76	-52.57	2	7	1	101	395.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	11.52	-34.57	1	7	0	104	394.427	4	↓ MOL2 SDF SMILES Flexibase

41510880

Analogs

41512770

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Popular Name: methyl methyl

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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	11.04	-47.3	2	6	1	81	408.474	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	11.62	-31.26	1	6	0	84	407.466	5	↓ MOL2 SDF SMILES Flexibase

41510884

Analogs

41512726
41512774
41510839
41510843

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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)	5.47	11.28	-38.74	2	4	1	55	419.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	11.86	-26.84	1	4	0	58	418.32	3	↓ MOL2 SDF SMILES Flexibase

41510889

Analogs

41510897
41510900
41510904
41510936
41510940

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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)	4.65	10.64	-43.64	2	5	1	64	394.491	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	11.22	-29.51	1	5	0	67	393.483	5	↓ MOL2 SDF SMILES Flexibase

41510893

Analogs

41512734
41512754
41512782
41584012
41584018

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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	10.39	-43.53	2	5	1	64	394.491	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	11.15	-30.31	1	5	0	67	393.483	5	↓ MOL2 SDF SMILES Flexibase

41510897

Analogs

41510900
41510904
41510936
41510940
41512712

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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)	4.27	9.73	-43.86	2	5	1	64	380.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	10.3	-30.02	1	5	0	67	379.456	4	↓ MOL2 SDF SMILES Flexibase

41510900

Analogs

41510904
41510940
41512794
41510829
41510889

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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)	4.25	9.7	-38.17	2	5	1	64	380.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	10.27	-26.06	1	5	0	67	379.456	4	↓ MOL2 SDF SMILES Flexibase

41510904

Analogs

41510936
41510940
41512712
41512777
41512790

Draw Identity 99% 90% 80% 70%

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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	10.06	-41.64	2	4	1	55	350.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	10.82	-28.13	1	4	0	58	349.43	3	↓ MOL2 SDF SMILES Flexibase

41510908

Analogs

41510960
41512802
41512853
41512857
41584030

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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	8.59	-45.56	2	7	1	83	440.516	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	9.34	-30.06	1	7	0	85	439.508	6	↓ MOL2 SDF SMILES Flexibase

41510913

Analogs

41512806
41513366
41584031
41584169

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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)	5.01	10	-39.77	2	5	1	64	459.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.01	10.77	-26.62	1	5	0	67	458.352	4	↓ MOL2 SDF SMILES Flexibase

41510917

Analogs

41512810

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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)	4.98	10.92	-44.88	2	4	1	55	429.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	11.5	-29.9	1	4	0	58	428.326	3	↓ MOL2 SDF SMILES Flexibase

41510921

Analogs

41512814

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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)	4.36	10.48	-44.96	2	4	1	55	368.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	11.06	-29.82	1	4	0	58	367.42	3	↓ MOL2 SDF SMILES Flexibase

41510925

Analogs

41512818

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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)	4.87	10.93	-44.09	2	4	1	55	384.883	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.87	11.51	-29.14	1	4	0	58	383.875	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 224813
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 = 224813 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224813&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": "224813"        

    });
</script>

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