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ZINC Item

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5562442

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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)	3.50	12.23	-19.09	1	5	0	55	334.354	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	12.75	-51.04	2	5	1	56	335.362	1	↓ MOL2 SDF SMILES Flexibase

5562446

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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)	3.50	12.33	-18.98	1	5	0	55	334.354	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	12.84	-50.96	2	5	1	56	335.362	1	↓ MOL2 SDF SMILES Flexibase

9422101

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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)	3.95	12.15	-21.36	2	8	0	97	446.898	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	-0.72	-33.65	3	8	1	95	447.906	4	↓ MOL2 SDF SMILES Flexibase

9422102

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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

27316301

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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)	3.55	11.58	-124.94	2	9	-2	128	451.917	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	11.04	-52.63	2	9	-1	128	452.925	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	11.45	-50.07	3	9	-1	126	452.925	7	↓ MOL2 SDF SMILES Flexibase

71539140

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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)	-0.02	5.74	-13.05	2	7	0	96	233.231	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	4.98	-40.66	1	7	-1	99	232.223	5	↓ MOL2 SDF SMILES Flexibase

36128293

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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)	1.26	8.49	-63.03	1	8	-1	105	315.309	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	7.57	-19.81	1	8	0	103	316.317	4	↓ MOL2 SDF SMILES Flexibase

36128295

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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)	1.26	8.45	-62.99	1	8	-1	105	315.309	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	7.99	-19.61	1	8	0	103	316.317	4	↓ MOL2 SDF SMILES Flexibase

36128297

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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	8.4	-65	1	9	-1	114	345.335	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.47	7.49	-22.53	1	9	0	113	346.343	5	↓ MOL2 SDF SMILES Flexibase

36128299

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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	8.35	-64.98	1	9	-1	114	345.335	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.47	7.91	-21.52	1	9	0	113	346.343	5	↓ MOL2 SDF SMILES Flexibase

36128301

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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	8.82	-61.9	1	9	-1	114	345.335	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.47	8.01	-26.06	1	9	0	113	346.343	5	↓ MOL2 SDF SMILES Flexibase

36128303

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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)	0.88	7.16	-54.98	0	8	-1	102	315.309	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	7.57	-22.03	1	8	0	103	316.317	4	↓ MOL2 SDF SMILES Flexibase

36128305

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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)	0.88	7.58	-50.66	0	8	-1	102	315.309	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	7.99	-19.57	1	8	0	103	316.317	4	↓ MOL2 SDF SMILES Flexibase

36128312

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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)	0.93	6.25	-50.69	1	7	-1	103	285.283	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	6.65	-23.07	2	7	0	105	286.291	3	↓ MOL2 SDF SMILES Flexibase

36128314

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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)	0.93	6.68	-46.25	1	7	-1	103	285.283	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	7.08	-20.4	2	7	0	105	286.291	3	↓ MOL2 SDF SMILES Flexibase

20358931

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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)	0.64	9.73	-53.35	2	9	-1	129	362.753	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.81	8.3	-101.32	1	9	-2	131	361.745	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	7.71	-102.68	1	9	-2	135	361.745	5	↓ MOL2 SDF SMILES Flexibase

13127661

Analogs

13127663
13127664
13127666

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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)	3.37	13.2	-21.33	1	6	0	68	397.413	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	13.04	-42.43	0	6	-1	66	396.405	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	13.46	-52.37	2	6	1	69	398.421	2	↓ MOL2 SDF SMILES Flexibase

13127663

Analogs

13127664
13127666
13127661

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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)	3.37	12.7	-20.87	1	6	0	68	397.413	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	12.53	-41.66	0	6	-1	66	396.405	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	13.09	-44.44	2	6	1	69	398.421	2	↓ MOL2 SDF SMILES Flexibase

13127664

Analogs

13127666
13127661
13127663

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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)	3.37	12.77	-20.81	1	6	0	68	397.413	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	12.6	-41.67	0	6	-1	66	396.405	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	13.05	-44.86	2	6	1	69	398.421	2	↓ MOL2 SDF SMILES Flexibase

13127666

Analogs

13127661
13127663

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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)	3.37	13.19	-21.18	1	6	0	68	397.413	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	13.03	-42.36	0	6	-1	66	396.405	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	13.49	-52.28	2	6	1	69	398.421	2	↓ MOL2 SDF SMILES Flexibase

13127784

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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	10.87	-48.41	2	5	1	64	324.191	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	10.44	-7.22	1	5	0	60	323.183	2	↓ MOL2 SDF SMILES Flexibase

58003412

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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)	0.51	6.16	-16.8	2	7	0	94	265.317	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	4.54	-55.95	1	7	-1	97	264.309	3	↓ MOL2 SDF SMILES Flexibase

58003414

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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)	0.51	6.73	-16.67	2	7	0	94	265.317	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	4.49	-56.58	1	7	-1	97	264.309	3	↓ MOL2 SDF SMILES Flexibase

58305152

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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)	2.50	7.23	-12.03	2	7	0	96	343.774	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	6.48	-55.27	1	7	-1	99	342.766	5	↓ MOL2 SDF SMILES Flexibase

58322970

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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)	2.06	9.15	-14.63	2	7	0	92	332.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	8.38	-58.55	1	7	-1	95	331.359	4	↓ MOL2 SDF SMILES Flexibase

58324839

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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)	2.20	9.6	-18.28	1	6	0	75	303.325	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	9.14	-66.88	0	6	-1	79	302.317	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	9.96	-34.25	2	6	1	77	304.333	2	↓ MOL2 SDF SMILES Flexibase

58341337

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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)	3.72	8.94	-11.11	2	6	0	83	342.786	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	8.3	-43.13	1	6	-1	86	341.778	5	↓ MOL2 SDF SMILES Flexibase

59513636

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Popular Name: heptyl heptyl

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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)	5.64	15.31	-18.34	1	6	0	72	388.899	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.64	15.15	-39.58	0	6	-1	71	387.891	9	↓ MOL2 SDF SMILES Flexibase

59513638

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Popular Name: heptyl heptyl

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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)	5.64	15.27	-18.37	1	6	0	72	388.899	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.64	15.13	-39.64	0	6	-1	71	387.891	9	↓ MOL2 SDF SMILES Flexibase

1790350

Analogs

9013267
9013542
9013543

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	15.37	-21.57	1	7	0	81	423.476	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.44	14.32	-49.79	1	7	-1	91	422.468	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	15.7	-39.55	2	7	1	83	424.484	5	↓ MOL2 SDF SMILES Flexibase

1790352

Analogs

8587316
8587317
521013
521014

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	14.94	-22.66	1	7	0	81	423.476	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	15.26	-39.32	2	7	1	83	424.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.37	16.08	-32.93	3	7	1	86	424.484	5	↓ MOL2 SDF SMILES Flexibase

4171852

Analogs

4171853

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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)	0.38	1.55	-22.79	5	8	0	130	329.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	1.77	-46.99	6	8	1	131	330.368	5	↓ MOL2 SDF SMILES Flexibase

4171853

Analogs

4171852

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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)	0.38	1.59	-24.02	5	8	0	130	329.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	1.81	-49.18	6	8	1	131	330.368	5	↓ MOL2 SDF SMILES Flexibase

69457007

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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)	2.90	9.13	-13.53	1	7	0	81	338.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	8.56	-57.93	0	7	-1	84	337.359	4	↓ MOL2 SDF SMILES Flexibase

69457009

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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)	2.90	9.14	-13.54	1	7	0	81	338.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	8.57	-57.95	0	7	-1	84	337.359	4	↓ MOL2 SDF SMILES Flexibase

69485076

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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)	3.20	9.48	-14.87	1	7	0	89	339.742	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	8.63	-55.69	0	7	-1	92	338.734	3	↓ MOL2 SDF SMILES Flexibase

69491069

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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)	1.60	10.44	-18.34	1	7	0	83	335.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	10.29	-66.2	0	7	-1	86	334.359	3	↓ MOL2 SDF SMILES Flexibase

69514698

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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)	1.46	6.21	-21.55	3	9	0	120	349.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	5.76	-63.82	2	9	-1	123	348.346	5	↓ MOL2 SDF SMILES Flexibase

69557490

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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)	2.10	10.25	-17.85	1	7	0	83	345.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	8.6	-62.88	0	7	-1	86	344.42	4	↓ MOL2 SDF SMILES Flexibase

69557492

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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)	2.10	10.64	-21.08	1	7	0	83	345.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	8.61	-71.13	0	7	-1	86	344.42	4	↓ MOL2 SDF SMILES Flexibase

69562495

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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)	1.06	4.14	-11.13	2	6	0	87	271.074	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	3.08	-42.16	1	6	-1	90	270.066	2	↓ MOL2 SDF SMILES Flexibase

69570901

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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)	2.62	10.42	-16.74	1	8	0	93	349.398	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	10.04	-57.82	0	8	-1	96	348.39	4	↓ MOL2 SDF SMILES Flexibase

69570902

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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)	2.62	10.42	-16.75	1	8	0	93	349.398	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	10.04	-57.86	0	8	-1	96	348.39	4	↓ MOL2 SDF SMILES Flexibase

69570947

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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)	2.19	9.06	-15.58	1	7	0	75	341.346	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	8.27	-59.69	0	7	-1	78	340.338	3	↓ MOL2 SDF SMILES Flexibase

65314378

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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)	2.14	8.77	-14.99	2	7	0	92	357.801	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	8.33	-60.6	1	7	-1	95	356.793	6	↓ MOL2 SDF SMILES Flexibase

65314379

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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)	1.68	6.81	-19.56	2	9	0	110	353.338	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	6.37	-65.88	1	9	-1	113	352.33	5	↓ MOL2 SDF SMILES Flexibase

65314380

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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	7.43	-16.27	2	8	0	101	339.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	6.99	-61.91	1	8	-1	104	338.347	6	↓ MOL2 SDF SMILES Flexibase

65314381

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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)	2.46	8.66	-15.14	2	7	0	92	343.774	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	8.22	-60.49	1	7	-1	95	342.766	5	↓ MOL2 SDF SMILES Flexibase

65314382

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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)	2.12	8.68	-15.37	2	7	0	92	357.801	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	8.24	-61.96	1	7	-1	95	356.793	6	↓ MOL2 SDF SMILES Flexibase

65314384

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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)	2.50	8.32	-14.57	2	7	0	92	329.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	7.88	-61.43	1	7	-1	95	328.396	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1792
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 = 1792 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1792&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": "1792"        

    });
</script>

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