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ZINC Item

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61376838

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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)	0.71	5.69	-81.03	3	6	2	58	294.399	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	2.78	-10.37	1	6	0	55	292.383	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	5.1	-39.34	2	6	1	57	293.391	9	↓ MOL2 SDF SMILES Flexibase

61376842

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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)	0.71	5.59	-84.63	3	6	2	58	294.399	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	2.61	-11.56	1	6	0	55	292.383	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	4.94	-40.84	2	6	1	57	293.391	9	↓ MOL2 SDF SMILES Flexibase

63099509

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.89	5.67	-31.5	2	4	1	44	274.266	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	4.98	-11.09	1	4	0	43	273.258	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.01	-43.03	2	4	1	48	274.266	6	↓ MOL2 SDF SMILES Flexibase

63099510

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.89	5.61	-33.79	2	4	1	44	274.266	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6	-43.26	2	4	1	48	274.266	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	5.12	-9.57	1	4	0	43	273.258	6	↓ MOL2 SDF SMILES Flexibase

69496533

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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)	2.83	5.19	-8.11	1	4	0	51	364.037	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	5.76	-32.67	2	4	1	52	365.045	4	↓ MOL2 SDF SMILES Flexibase

69496535

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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)	2.83	4.9	-7.98	1	4	0	51	364.037	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	5.45	-32.76	2	4	1	52	365.045	4	↓ MOL2 SDF SMILES Flexibase

69496632

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	5.46	-9.29	1	4	0	51	234.299	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	6.04	-29.5	2	4	1	52	235.307	5	↓ MOL2 SDF SMILES Flexibase

69496634

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	5.17	-9.09	1	4	0	51	234.299	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.71	-29.75	2	4	1	52	235.307	5	↓ MOL2 SDF SMILES Flexibase

70117547

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	6.12	-25.72	2	4	1	44	244.318	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	5.51	-10.47	1	4	0	43	243.31	4	↓ MOL2 SDF SMILES Flexibase

70117548

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	5.73	-30.81	2	4	1	44	244.318	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	5.34	-9.79	1	4	0	43	243.31	4	↓ MOL2 SDF SMILES Flexibase

37183911

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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)	-0.57	1.83	-34.88	4	6	1	87	235.267	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.57	0.21	-18.6	3	6	0	86	234.259	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.57	1.97	-103.13	5	6	2	92	236.275	5	↓ MOL2 SDF SMILES Flexibase

37183912

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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)	-0.57	0.78	-38.5	4	6	1	87	235.267	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.57	0.05	-18.95	3	6	0	86	234.259	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.57	1.96	-103.41	5	6	2	92	236.275	5	↓ MOL2 SDF SMILES Flexibase

37184068

Analogs

45692723
45692726
45692729
45692730

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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)	0.72	5.81	-81.44	3	5	2	49	250.346	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	2.67	-10.79	1	5	0	46	248.33	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.13	-41.23	2	5	1	47	249.338	6	↓ MOL2 SDF SMILES Flexibase

37184069

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45692723
45692726
45692729
45692730

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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)	0.72	5.76	-83.72	3	5	2	49	250.346	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	2.8	-9.08	1	5	0	46	248.33	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.27	-40.22	2	5	1	47	249.338	6	↓ MOL2 SDF SMILES Flexibase

37184180

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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)	0.69	4.28	-37.58	2	4	1	48	192.242	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	2.91	-10.88	1	4	0	43	191.234	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	4.9	-100.06	3	4	2	49	193.25	3	↓ MOL2 SDF SMILES Flexibase

37184181

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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)	0.69	4.03	-37.54	2	4	1	48	192.242	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	2.89	-10.43	1	4	0	43	191.234	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	4.68	-99	3	4	2	49	193.25	3	↓ MOL2 SDF SMILES Flexibase

37184358

Analogs

45664018
45664019

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	5.88	-36.38	2	4	1	48	220.296	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	4.74	-9.46	1	4	0	43	219.288	5	↓ MOL2 SDF SMILES Flexibase

37184359

Analogs

45664018
45664019

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	5.89	-36.15	2	4	1	48	220.296	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	4.58	-10.04	1	4	0	43	219.288	5	↓ MOL2 SDF SMILES Flexibase

37184457

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.62	5.93	-32.2	2	4	1	44	260.239	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.3	-12.71	1	4	0	43	259.231	5	↓ MOL2 SDF SMILES Flexibase

37184458

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.62	4.99	-34.93	2	4	1	44	260.239	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.43	-11.46	1	4	0	43	259.231	5	↓ MOL2 SDF SMILES Flexibase

37184578

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.07	5.14	-36.01	2	4	1	48	206.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.84	-10.7	1	4	0	43	205.261	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	5.75	-98.94	3	4	2	49	207.277	4	↓ MOL2 SDF SMILES Flexibase

37184579

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.07	4.88	-35.96	2	4	1	48	206.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.83	-10.21	1	4	0	43	205.261	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	5.73	-98.19	3	4	2	49	207.277	4	↓ MOL2 SDF SMILES Flexibase

37184856

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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)	0.85	6.08	-29.34	2	4	1	44	216.264	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	4.45	-11.52	1	4	0	43	215.256	4	↓ MOL2 SDF SMILES Flexibase

37184857

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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)	0.85	5.03	-32.18	2	4	1	44	216.264	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	4.29	-12.06	1	4	0	43	215.256	4	↓ MOL2 SDF SMILES Flexibase

37184988

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.34	6.13	-27.33	2	4	1	44	218.28	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	4.52	-9.72	1	4	0	43	217.272	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	6.3	-98.91	3	4	2	49	219.288	5	↓ MOL2 SDF SMILES Flexibase

37184989

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.34	5.09	-30.26	2	4	1	44	218.28	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	4.36	-10.3	1	4	0	43	217.272	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	6.3	-100.49	3	4	2	49	219.288	5	↓ MOL2 SDF SMILES Flexibase

37186245

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.37	5.66	-33.35	2	4	1	48	220.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	4.53	-10.35	1	4	0	43	219.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	6.24	-95.85	3	4	2	49	221.304	4	↓ MOL2 SDF SMILES Flexibase

37186246

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.37	5.37	-33.32	2	4	1	48	220.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	4.52	-9.97	1	4	0	43	219.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	6.25	-95.32	3	4	2	49	221.304	4	↓ MOL2 SDF SMILES Flexibase

37186351

Analogs

44694226
44694228

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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)	0.68	3.48	-27.34	2	5	1	53	236.295	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	2.92	-13.44	1	5	0	52	235.287	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	4.01	-38.07	2	5	1	57	236.295	6	↓ MOL2 SDF SMILES Flexibase

37186352

Analogs

44694226
44694228

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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)	0.68	3.56	-31.65	2	5	1	53	236.295	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	3.06	-10.63	1	5	0	52	235.287	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	4.01	-34.32	2	5	1	57	236.295	6	↓ MOL2 SDF SMILES Flexibase

37186509

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	6.16	-33.43	2	4	1	48	234.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.49	-8.83	1	4	0	43	233.315	5	↓ MOL2 SDF SMILES Flexibase

37186510

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	6.35	-33.89	2	4	1	48	234.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.46	-9.13	1	4	0	43	233.315	5	↓ MOL2 SDF SMILES Flexibase

37186511

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	6.36	-33.66	2	4	1	48	234.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.45	-9.43	1	4	0	43	233.315	5	↓ MOL2 SDF SMILES Flexibase

37186512

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	6.17	-33.25	2	4	1	48	234.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.18	-9.64	1	4	0	43	233.315	5	↓ MOL2 SDF SMILES Flexibase

37186732

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	6.31	-36.56	2	4	1	48	234.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	5.43	-9.3	1	4	0	43	233.315	5	↓ MOL2 SDF SMILES Flexibase

37186733

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	6.31	-35.47	2	4	1	48	234.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	5.28	-9.88	1	4	0	43	233.315	5	↓ MOL2 SDF SMILES Flexibase

37186966

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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)	2.44	6.84	-31.95	2	4	1	48	248.35	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	6.07	-8.97	1	4	0	43	247.342	6	↓ MOL2 SDF SMILES Flexibase

37186967

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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)	2.44	7.07	-33.02	2	4	1	48	248.35	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	6.11	-9.03	1	4	0	43	247.342	6	↓ MOL2 SDF SMILES Flexibase

37187449

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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)	0.56	5.79	-33.35	2	6	1	71	250.278	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	4.17	-15.59	1	6	0	69	249.27	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	5.94	-103.88	3	6	2	75	251.286	6	↓ MOL2 SDF SMILES Flexibase

37187450

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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)	0.56	4.75	-36.6	2	6	1	71	250.278	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	4.01	-16.04	1	6	0	69	249.27	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	5.93	-104.29	3	6	2	75	251.286	6	↓ MOL2 SDF SMILES Flexibase

37188814

Analogs

44657609
44657613
45664018
45664019

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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)	2.64	7.19	-37.57	2	4	1	48	248.35	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.29	-9.32	1	4	0	43	247.342	7	↓ MOL2 SDF SMILES Flexibase

37188815

Analogs

45664018
45664019

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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)	2.64	7.19	-37.35	2	4	1	48	248.35	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.14	-9.87	1	4	0	43	247.342	7	↓ MOL2 SDF SMILES Flexibase

37189465

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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)	2.46	7.1	-34.7	2	4	1	48	248.35	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	6.27	-8.75	1	4	0	43	247.342	6	↓ MOL2 SDF SMILES Flexibase

37189466

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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)	2.46	7.23	-33.88	2	4	1	48	248.35	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	6.23	-9.06	1	4	0	43	247.342	6	↓ MOL2 SDF SMILES Flexibase

37189467

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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)	2.46	7.22	-33.69	2	4	1	48	248.35	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	6.22	-9.24	1	4	0	43	247.342	6	↓ MOL2 SDF SMILES Flexibase

37189468

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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)	2.46	7.09	-34.49	2	4	1	48	248.35	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.96	-9.53	1	4	0	43	247.342	6	↓ MOL2 SDF SMILES Flexibase

37196177

Analogs

44691346
44691348
44691349
44691351

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.01	4.44	-26.67	2	5	1	53	250.322	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.12	-12.49	1	5	0	52	249.314	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	4.6	-31.59	2	5	1	57	250.322	6	↓ MOL2 SDF SMILES Flexibase

37196178

Analogs

44691346
44691348
44691349
44691351

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.01	4.33	-27.76	2	5	1	53	250.322	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.67	-11.18	1	5	0	52	249.314	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	4.55	-31.66	2	5	1	57	250.322	6	↓ MOL2 SDF SMILES Flexibase

37196179

Analogs

44691346
44691348
44691349
44691351
44694226

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.01	4.16	-30.61	2	5	1	53	250.322	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.82	-10.36	1	5	0	52	249.314	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	4.57	-31.57	2	5	1	57	250.322	6	↓ MOL2 SDF SMILES Flexibase

37196180

Analogs

44691346
44691348
44691349
44691351

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.01	4.26	-28.89	2	5	1	53	250.322	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.26	-10.76	1	5	0	52	249.314	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	4.62	-31.49	2	5	1	57	250.322	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 212757
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 = 212757 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=212757&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": "212757"        

    });
</script>

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