ZINC 12

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ZINC Item

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55018378

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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)	1.28	8.73	-33.54	2	3	1	40	270.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	6.48	-6.03	1	3	0	39	269.392	4	↓ MOL2 SDF SMILES Flexibase

55018381

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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)	1.28	8.96	-34.08	2	3	1	40	270.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	6.72	-7.21	1	3	0	39	269.392	4	↓ MOL2 SDF SMILES Flexibase

55018385

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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)	1.28	8.85	-33.94	2	3	1	40	270.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	6.6	-5.23	1	3	0	39	269.392	4	↓ MOL2 SDF SMILES Flexibase

55018388

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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)	1.28	8.53	-32.53	2	3	1	40	270.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	6.28	-5.67	1	3	0	39	269.392	4	↓ MOL2 SDF SMILES Flexibase

48796101

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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)	3.03	5.53	-31.77	3	3	1	37	326.258	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	5.38	-30.83	2	3	0	43	325.25	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	4.54	-39.33	3	3	1	40	326.258	3	↓ MOL2 SDF SMILES Flexibase

48796103

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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)	3.03	5.34	-32.75	3	3	1	37	326.258	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	5.08	-28.21	2	3	0	43	325.25	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	4.23	-41.97	3	3	1	40	326.258	3	↓ MOL2 SDF SMILES Flexibase

37292568

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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)	2.38	6.68	-48.23	2	4	1	53	286.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	8.93	-123.58	3	4	2	54	287.407	5	↓ MOL2 SDF SMILES Flexibase

37292569

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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)	2.38	6.37	-50.81	2	4	1	53	286.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	8.63	-122.07	3	4	2	54	287.407	5	↓ MOL2 SDF SMILES Flexibase

37292570

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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)	2.33	7.7	-33.71	2	4	1	49	286.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	5.46	-7.68	1	4	0	48	285.391	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	8.99	-110.47	3	4	2	54	287.407	5	↓ MOL2 SDF SMILES Flexibase

37292571

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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)	2.33	7.52	-33.59	2	4	1	49	286.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	5.26	-7.45	1	4	0	48	285.391	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	8.68	-107.76	3	4	2	54	287.407	5	↓ MOL2 SDF SMILES Flexibase

37292572

Analogs

37997016
37997017

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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)	2.36	7.66	-36.24	2	4	1	49	286.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	5.4	-8.85	1	4	0	48	285.391	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.93	-117.64	3	4	2	54	287.407	5	↓ MOL2 SDF SMILES Flexibase

37292573

Analogs

37997016
37997017

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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)	2.36	7.48	-38.07	2	4	1	49	286.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	5.22	-8.39	1	4	0	48	285.391	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.63	-117.76	3	4	2	54	287.407	5	↓ MOL2 SDF SMILES Flexibase

37292574

Analogs

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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)	3.34	7.52	-40.98	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	9.77	-114.68	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

37292575

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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)	3.34	7.21	-42.97	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	9.47	-113.83	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

37292576

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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	7.58	-32.49	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	9.84	-105.02	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

37292577

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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	7.27	-34.94	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	9.53	-104.06	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

37292578

Analogs

44686187
44686189

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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)	2.33	8.24	-29.7	2	4	1	43	289.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	7.25	-29.94	2	4	1	46	289.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	9.51	-100.77	3	4	2	47	290.407	5	↓ MOL2 SDF SMILES Flexibase

37292579

Analogs

44686187
44686189

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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)	2.33	7.94	-29.38	2	4	1	43	289.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	6.8	-33.04	2	4	1	46	289.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	9.06	-98.16	3	4	2	47	290.407	5	↓ MOL2 SDF SMILES Flexibase

37292580

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	7.54	-33.1	2	3	1	29	287.427	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	9.8	-105.86	3	3	2	30	288.435	6	↓ MOL2 SDF SMILES Flexibase

37292581

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	7.23	-35.48	2	3	1	29	287.427	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	9.49	-104.94	3	3	2	30	288.435	6	↓ MOL2 SDF SMILES Flexibase

37292582

Analogs

44686195
44686197
44686199
44686201
45653470

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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)	2.71	7.27	-31.34	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	9.53	-105.25	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

37292583

Analogs

44686195
44686197
44686199
44686201
45653470

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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)	2.71	7.38	-32.58	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	9.63	-106.67	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

37292584

Analogs

44686195
44686197
44686199
44686201
45653470

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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)	2.71	7.15	-35.14	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	9.41	-106.93	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

37292585

Analogs

44686195
44686197
44686199
44686201
45653470

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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)	2.71	7.06	-34.82	2	3	1	29	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	9.32	-103.92	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

37292586

Analogs

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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)	3.33	7.61	-33.76	2	3	1	26	340.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	5.36	-4.8	1	3	0	24	339.277	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	8.88	-117.87	3	3	2	30	341.293	4	↓ MOL2 SDF SMILES Flexibase

37292587

Analogs

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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)	3.33	7.43	-35.73	2	3	1	26	340.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	5.17	-4.39	1	3	0	24	339.277	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	8.58	-118.25	3	3	2	30	341.293	4	↓ MOL2 SDF SMILES Flexibase

37292588

Analogs

44686220
44686222

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	8.33	-31.68	2	3	1	26	419.181	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	7.36	-39.87	2	3	1	29	419.181	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.07	9.62	-114.42	3	3	2	30	420.189	4	↓ MOL2 SDF SMILES Flexibase

37292589

Analogs

44686220
44686222

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	8.16	-33.08	2	3	1	26	419.181	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	7.07	-42.14	2	3	1	29	419.181	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.07	9.34	-113.58	3	3	2	30	420.189	4	↓ MOL2 SDF SMILES Flexibase

37292600

Analogs

44686269
44686272
44686274
44686276

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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	10.28	-34.19	2	2	1	16	328.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.99	-40.64	2	2	1	20	328.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	11.24	-116.96	3	2	2	21	329.315	4	↓ MOL2 SDF SMILES Flexibase

37292601

Analogs

44686269
44686272
44686274
44686276

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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	10.22	-33.84	2	2	1	16	328.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.82	-43.61	2	2	1	20	328.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	11.07	-121.17	3	2	2	21	329.315	4	↓ MOL2 SDF SMILES Flexibase

37292602

Analogs

44686269
44686272
44686274
44686276

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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	10.01	-34.34	2	2	1	16	328.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.58	-46.05	2	2	1	20	328.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	10.84	-120.99	3	2	2	21	329.315	4	↓ MOL2 SDF SMILES Flexibase

37292603

Analogs

44686269
44686272
44686274
44686276

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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	10.18	-34.51	2	2	1	16	328.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.71	-44.44	2	2	1	20	328.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	10.97	-115.79	3	2	2	21	329.315	4	↓ MOL2 SDF SMILES Flexibase

37292604

Analogs

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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)	2.88	9	-37.85	2	5	1	62	290.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	8.02	-52.05	2	5	1	66	290.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	10.26	-126.72	3	5	2	67	291.395	4	↓ MOL2 SDF SMILES Flexibase

37292605

Analogs

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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)	2.88	8.82	-40.33	2	5	1	62	290.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	7.7	-53.43	2	5	1	66	290.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	9.97	-127.72	3	5	2	67	291.395	4	↓ MOL2 SDF SMILES Flexibase

37292608

Analogs

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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)	3.20	7.59	-34.3	2	3	1	23	288.459	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	9.86	-106.73	3	3	2	24	289.467	4	↓ MOL2 SDF SMILES Flexibase

37292609

Analogs

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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)	3.20	7.64	-35.46	2	3	1	23	288.459	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	9.9	-108.23	3	3	2	24	289.467	4	↓ MOL2 SDF SMILES Flexibase

37292610

Analogs

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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)	3.20	7.36	-37.61	2	3	1	23	288.459	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	9.64	-107.89	3	3	2	24	289.467	4	↓ MOL2 SDF SMILES Flexibase

37292611

Analogs

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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)	3.20	7.32	-37.96	2	3	1	23	288.459	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	9.6	-105.57	3	3	2	24	289.467	4	↓ MOL2 SDF SMILES Flexibase

37292612

Analogs

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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)	3.24	8.83	-40.35	2	5	1	62	355.256	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	7.85	-57.28	2	5	1	66	355.256	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	10.09	-134.05	3	5	2	67	356.264	4	↓ MOL2 SDF SMILES Flexibase

37292613

Analogs

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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)	3.24	8.64	-42.66	2	5	1	62	355.256	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	7.54	-58.92	2	5	1	66	355.256	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	9.8	-134.75	3	5	2	67	356.264	4	↓ MOL2 SDF SMILES Flexibase

37292614

Analogs

44686406
44686408
44686409
44686411

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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)	3.89	7.18	-40.87	2	3	1	29	354.312	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	9.43	-115.75	3	3	2	30	355.32	4	↓ MOL2 SDF SMILES Flexibase

37292615

Analogs

44686406
44686408
44686409
44686411

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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)	3.89	7.22	-42.15	2	3	1	29	354.312	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	9.46	-117.18	3	3	2	30	355.32	4	↓ MOL2 SDF SMILES Flexibase

37292616

Analogs

44686406
44686408
44686409
44686411

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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)	3.89	6.94	-44.43	2	3	1	29	354.312	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	9.2	-116.91	3	3	2	30	355.32	4	↓ MOL2 SDF SMILES Flexibase

37292617

Analogs

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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)	3.89	6.9	-44.77	2	3	1	29	354.312	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	9.16	-114.4	3	3	2	30	355.32	4	↓ MOL2 SDF SMILES Flexibase

37292618

Analogs

44686428
44686431
44686434
44686436

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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	9.46	-32.19	2	2	1	16	371.286	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	7.22	-1.35	1	2	0	15	370.278	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	10.57	-113.64	3	2	2	21	372.294	3	↓ MOL2 SDF SMILES Flexibase

37292619

Analogs

44686428
44686431
44686434
44686436

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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	9.62	-32.51	2	2	1	16	371.286	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	7.37	-2.09	1	2	0	15	370.278	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	10.6	-114.95	3	2	2	21	372.294	3	↓ MOL2 SDF SMILES Flexibase

37292620

Analogs

44686428
44686431
44686434
44686436

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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	9.43	-32.76	2	2	1	16	371.286	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	7.18	-1.21	1	2	0	15	370.278	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	10.34	-114.59	3	2	2	21	372.294	3	↓ MOL2 SDF SMILES Flexibase

37292621

Analogs

44686428
44686431
44686434
44686436

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)	4.18	9.3	-34.18	2	2	1	16	371.286	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	7.05	-1.84	1	2	0	15	370.278	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	10.3	-112.25	3	2	2	21	372.294	3	↓ MOL2 SDF SMILES Flexibase

37292650

Analogs

44686620
44686623
44686624
44686627

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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)	4.99	9.71	-35.94	2	2	1	16	348.725	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.99	8.4	-41.43	2	2	1	20	348.725	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.99	10.67	-118.82	3	2	2	21	349.733	3	↓ MOL2 SDF SMILES Flexibase

37292651

Analogs

44686620
44686623
44686624
44686627

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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)	4.99	10	-36.09	2	2	1	16	348.725	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.99	8.66	-42.88	2	2	1	20	348.725	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.99	10.91	-119.75	3	2	2	21	349.733	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 266178
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 = 266178 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=266178&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": "266178"        

    });
</script>

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