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ZINC Item

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40235557

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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)	4.73	9.2	-39.31	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.73	8.07	-10.17	1	3	0	32	286.419	3	↓ MOL2 SDF SMILES Flexibase

40235559

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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)	4.73	8.65	-37.14	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.73	7.53	-7.32	1	3	0	32	286.419	3	↓ MOL2 SDF SMILES Flexibase

40235560

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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)	4.73	9.01	-38.3	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.73	7.87	-10.3	1	3	0	32	286.419	3	↓ MOL2 SDF SMILES Flexibase

40235562

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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)	4.73	8.54	-39.43	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.73	7.59	-8.21	1	3	0	32	286.419	3	↓ MOL2 SDF SMILES Flexibase

62033533

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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)	2.49	5.03	-38.73	2	4	1	46	255.382	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	3.91	-10.59	1	4	0	42	254.374	5	↓ MOL2 SDF SMILES Flexibase

62033535

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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)	2.49	4.92	-34.98	2	4	1	46	255.382	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	3.81	-8.37	1	4	0	42	254.374	5	↓ MOL2 SDF SMILES Flexibase

62033536

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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)	2.49	4.87	-37.71	2	4	1	46	255.382	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	3.7	-10.95	1	4	0	42	254.374	5	↓ MOL2 SDF SMILES Flexibase

62033538

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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)	2.49	4.82	-36.83	2	4	1	46	255.382	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	3.65	-8.92	1	4	0	42	254.374	5	↓ MOL2 SDF SMILES Flexibase

50906164

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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)	4.63	8.23	-37.32	2	3	1	37	279.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	7.14	-8.48	1	3	0	32	278.44	3	↓ MOL2 SDF SMILES Flexibase

50906165

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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)	4.63	8.14	-33.65	2	3	1	37	279.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	7.01	-6.16	1	3	0	32	278.44	3	↓ MOL2 SDF SMILES Flexibase

50906168

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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)	4.63	8.03	-36.48	2	3	1	37	279.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	6.92	-8.83	1	3	0	32	278.44	3	↓ MOL2 SDF SMILES Flexibase

50906169

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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)	4.63	8.04	-35.6	2	3	1	37	279.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	6.83	-6.65	1	3	0	32	278.44	3	↓ MOL2 SDF SMILES Flexibase

62036281

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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)	3.17	4.43	-32.39	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	6.87	-115.54	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

62036282

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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)	3.17	4.73	-32.16	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	6.73	-115.92	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

50906582

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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	10.29	-115.95	3	2	2	21	266.473	4	↓ MOL2 SDF SMILES Flexibase

50906584

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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	10.15	-116.26	3	2	2	21	266.473	4	↓ MOL2 SDF SMILES Flexibase

50906587

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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	10.16	-117.04	3	2	2	21	266.473	4	↓ MOL2 SDF SMILES Flexibase

50906588

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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	10.07	-116.46	3	2	2	21	266.473	4	↓ MOL2 SDF SMILES Flexibase

35624072

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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)	1.99	2.73	-40.26	3	4	1	57	253.366	1	↓ MOL2 SDF SMILES Flexibase

35624074

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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)	1.99	2.82	-37.26	3	4	1	57	253.366	1	↓ MOL2 SDF SMILES Flexibase

35624076

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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)	1.99	2.96	-41.32	3	4	1	57	253.366	1	↓ MOL2 SDF SMILES Flexibase

35624077

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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)	1.99	2.74	-39.68	3	4	1	57	253.366	1	↓ MOL2 SDF SMILES Flexibase

48630536

Analogs

41161460
41161461
41161462
41161463

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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)	1.23	4.69	-33.51	3	4	1	58	207.301	1	↓ MOL2 SDF SMILES Flexibase

48630537

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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)	1.23	4.44	-31.23	3	4	1	58	207.301	1	↓ MOL2 SDF SMILES Flexibase

48630538

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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)	1.23	4.45	-33.09	3	4	1	58	207.301	1	↓ MOL2 SDF SMILES Flexibase

48630539

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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)	1.23	4.33	-32.67	3	4	1	58	207.301	1	↓ MOL2 SDF SMILES Flexibase

48630912

Analogs

41161460
41161461
41161462
41161463

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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)	1.80	5.31	-33.09	3	4	1	58	221.328	2	↓ MOL2 SDF SMILES Flexibase

48630913

Analogs

41161460
41161461
41161462
41161463

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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)	1.80	5.06	-30.91	3	4	1	58	221.328	2	↓ MOL2 SDF SMILES Flexibase

48630914

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41161460
41161461
41161462
41161463

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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)	1.80	5.07	-32.68	3	4	1	58	221.328	2	↓ MOL2 SDF SMILES Flexibase

48630915

Analogs

41161460
41161461
41161462
41161463

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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)	1.80	4.95	-32.4	3	4	1	58	221.328	2	↓ MOL2 SDF SMILES Flexibase

48631895

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Popular Name: 3-methoxypropyl 3-methoxypropyl

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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)	3.00	5.74	-37.32	2	4	1	52	242.339	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	4.58	-6.6	1	4	0	48	241.331	6	↓ MOL2 SDF SMILES Flexibase

48631896

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Popular Name: 3-methoxypropyl 3-methoxypropyl

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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)	3.00	5.6	-34.5	2	4	1	52	242.339	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	4.35	-4.24	1	4	0	48	241.331	6	↓ MOL2 SDF SMILES Flexibase

48631897

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Popular Name: 3-methoxypropyl 3-methoxypropyl

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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)	3.00	5.56	-36.8	2	4	1	52	242.339	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	4.39	-6.49	1	4	0	48	241.331	6	↓ MOL2 SDF SMILES Flexibase

48631898

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Popular Name: 3-methoxypropyl 3-methoxypropyl

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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)	3.00	5.51	-36.1	2	4	1	52	242.339	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	4.25	-4.57	1	4	0	48	241.331	6	↓ MOL2 SDF SMILES Flexibase

48632021

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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	8.21	-38.1	2	4	1	52	290.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	7.05	-8.14	1	4	0	48	289.375	5	↓ MOL2 SDF SMILES Flexibase

48632022

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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	8.07	-35.51	2	4	1	52	290.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	6.82	-5.64	1	4	0	48	289.375	5	↓ MOL2 SDF SMILES Flexibase

48632023

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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	8.03	-37.69	2	4	1	52	290.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	6.86	-7.97	1	4	0	48	289.375	5	↓ MOL2 SDF SMILES Flexibase

48632024

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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	7.98	-37.18	2	4	1	52	290.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	6.72	-5.95	1	4	0	48	289.375	5	↓ MOL2 SDF SMILES Flexibase

48632129

Analogs

40953467
40953469
40953471
40953473

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Popular Name: cyclohexyl cyclohexyl

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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	8.49	-35.46	2	3	1	43	252.378	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.65	7.33	-6.04	1	3	0	38	251.37	3	↓ MOL2 SDF SMILES Flexibase

48632130

Analogs

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Popular Name: cyclohexyl cyclohexyl

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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	8.36	-32.39	2	3	1	43	252.378	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.65	7.1	-3.44	1	3	0	38	251.37	3	↓ MOL2 SDF SMILES Flexibase

48632131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclohexyl cyclohexyl

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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	8.32	-34.88	2	3	1	43	252.378	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.65	7.15	-5.95	1	3	0	38	251.37	3	↓ MOL2 SDF SMILES Flexibase

48632132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclohexyl cyclohexyl

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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	8.27	-33.99	2	3	1	43	252.378	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.65	7.01	-3.82	1	3	0	38	251.37	3	↓ MOL2 SDF SMILES Flexibase

48632250

Analogs

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Popular Name: cyclopentyl cyclopentyl

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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	7.89	-35.81	2	3	1	43	238.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	6.57	-4.09	1	3	0	38	237.343	3	↓ MOL2 SDF SMILES Flexibase

48632251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopentyl cyclopentyl

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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	7.75	-32.63	2	3	1	43	238.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	6.64	-5.77	1	3	0	38	237.343	3	↓ MOL2 SDF SMILES Flexibase

48632252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopentyl cyclopentyl

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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	7.67	-35.12	2	3	1	43	238.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	6.34	-3.65	1	3	0	38	237.343	3	↓ MOL2 SDF SMILES Flexibase

48632253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopentyl cyclopentyl

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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	7.68	-34.66	2	3	1	43	238.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	6.57	-6.23	1	3	0	38	237.343	3	↓ MOL2 SDF SMILES Flexibase

48632477

Analogs

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)	4.76	8.63	-35.26	2	3	1	43	254.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	7.47	-5.77	1	3	0	38	253.386	5	↓ MOL2 SDF SMILES Flexibase

48632478

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)	4.76	8.57	-35.67	2	3	1	43	254.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	7.48	-5.79	1	3	0	38	253.386	5	↓ MOL2 SDF SMILES Flexibase

48632479

Analogs

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)	4.76	8.5	-32.26	2	3	1	43	254.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	7.25	-3.34	1	3	0	38	253.386	5	↓ MOL2 SDF SMILES Flexibase

48632480

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)	4.76	8.51	-32.22	2	3	1	43	254.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	7.25	-3.4	1	3	0	38	253.386	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12083
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 = 12083 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12083&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": "12083"        

    });
</script>

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