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ZINC Item

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36869702

Analogs

43248182
43248183
43248184
43248185
43248186

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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)	0.52	0.35	-64.32	3	4	1	65	289.446	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	0.15	-11.35	2	4	0	63	288.438	4	↓ MOL2 SDF SMILES Flexibase

36869703

Analogs

43248182
43248183
43248184
43248185
43248186

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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)	0.52	0.17	-60.4	3	4	1	65	289.446	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	0.3	-11.46	2	4	0	63	288.438	4	↓ MOL2 SDF SMILES Flexibase

36869712

Analogs

43241139
43241141
43241144
43241147

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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)	0.15	-0.27	-61.93	3	4	1	65	275.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	-0.6	-11.12	2	4	0	63	274.411	4	↓ MOL2 SDF SMILES Flexibase

36869713

Analogs

43241139
43241141
43241144
43241147

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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)	0.15	-0.17	-67.19	3	4	1	65	275.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	-0.47	-11.88	2	4	0	63	274.411	4	↓ MOL2 SDF SMILES Flexibase

36869781

Analogs

38001619
38001620
38001621
38001622
38002377

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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)	1.08	0.42	-65.02	3	4	1	65	354.315	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	0.47	-12.2	2	4	0	63	353.307	4	↓ MOL2 SDF SMILES Flexibase

36869782

Analogs

38001619
38001620
38001621
38001622
38002377

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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)	1.08	0.56	-71.35	3	4	1	65	354.315	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	0.36	-13.69	2	4	0	63	353.307	4	↓ MOL2 SDF SMILES Flexibase

36869789

Analogs

43241128
43241131
43241134
43241137
43241139

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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)	0.37	0.98	-55.22	3	4	1	65	289.446	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	0.45	-12.09	2	4	0	63	288.438	4	↓ MOL2 SDF SMILES Flexibase

36869790

Analogs

43241128
43241131
43241134
43241137
43241139

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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)	0.37	0.49	-60.31	3	4	1	65	289.446	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	0.25	-10.59	2	4	0	63	288.438	4	↓ MOL2 SDF SMILES Flexibase

36869791

Analogs

43253005
43253008
43253009
43253011
43253012

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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)	0.95	0.32	-64.92	3	4	1	65	309.864	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	0.36	-12.17	2	4	0	63	308.856	4	↓ MOL2 SDF SMILES Flexibase

36869792

Analogs

43253005
43253008
43253009
43253011
43253012

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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)	0.95	0.44	-71.24	3	4	1	65	309.864	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	0.26	-13.64	2	4	0	63	308.856	4	↓ MOL2 SDF SMILES Flexibase

36869921

Analogs

43286152
43286154
43286156
43286158
43286160

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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)	0.89	0.31	-63.08	3	4	1	65	354.315	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	0.07	-10.46	2	4	0	63	353.307	4	↓ MOL2 SDF SMILES Flexibase

36869922

Analogs

43286152
43286154
43286156
43286158
43286160

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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)	0.89	0.39	-62.49	3	4	1	65	354.315	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	0.03	-12.11	2	4	0	63	353.307	4	↓ MOL2 SDF SMILES Flexibase

62961989

Analogs

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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)	0.92	2.68	-12.6	1	5	0	72	303.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	3.55	-49.43	2	5	1	77	304.413	6	↓ MOL2 SDF SMILES Flexibase

62961990

Analogs

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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)	0.92	2.43	-12.5	1	5	0	72	303.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	3.58	-49.89	2	5	1	77	304.413	6	↓ MOL2 SDF SMILES Flexibase

62961991

Analogs

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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)	0.92	2.66	-13.67	1	5	0	72	303.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	3.64	-50.02	2	5	1	77	304.413	6	↓ MOL2 SDF SMILES Flexibase

62961992

Analogs

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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)	0.92	2.5	-12.51	1	5	0	72	303.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	3.57	-49.54	2	5	1	77	304.413	6	↓ MOL2 SDF SMILES Flexibase

62962021

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)	0.62	3.1	-42.35	2	5	0	91	289.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	2.13	-49.66	1	5	-1	86	288.37	5	↓ MOL2 SDF SMILES Flexibase

62962022

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)	0.62	3.45	-40.8	2	5	0	91	289.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	2.65	-47.78	1	5	-1	86	288.37	5	↓ MOL2 SDF SMILES Flexibase

62962023

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)	0.62	3.46	-42.13	2	5	0	91	289.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	2.43	-44.32	1	5	-1	86	288.37	5	↓ MOL2 SDF SMILES Flexibase

62962024

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)	0.62	3.14	-42.12	2	5	0	91	289.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	2.14	-49.57	1	5	-1	86	288.37	5	↓ MOL2 SDF SMILES Flexibase

62962454

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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)	0.04	0.12	-60.84	3	4	1	65	275.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.04	-0.71	-11.88	2	4	0	63	274.411	4	↓ MOL2 SDF SMILES Flexibase

62962455

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)	0.04	0.1	-61.17	3	4	1	65	275.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.04	-0.18	-10.57	2	4	0	63	274.411	4	↓ MOL2 SDF SMILES Flexibase

62962586

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)	0.41	0.97	-59.14	3	4	1	65	289.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	0.64	-11.71	2	4	0	63	288.438	5	↓ MOL2 SDF SMILES Flexibase

62962587

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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)	0.41	0.36	-68.64	3	4	1	65	289.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	0.6	-10.43	2	4	0	63	288.438	5	↓ MOL2 SDF SMILES Flexibase

62962590

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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)	0.84	0.74	-62.51	3	4	1	65	309.864	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	0.04	-12.21	2	4	0	63	308.856	4	↓ MOL2 SDF SMILES Flexibase

62962591

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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)	0.84	0.72	-63.65	3	4	1	65	309.864	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	0.38	-12.34	2	4	0	63	308.856	4	↓ MOL2 SDF SMILES Flexibase

62962620

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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	1.16	-66.81	3	4	1	65	303.473	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	0.8	-11.65	2	4	0	63	302.465	5	↓ MOL2 SDF SMILES Flexibase

62962621

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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	0.65	-59.78	3	4	1	65	303.473	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	0.98	-10.74	2	4	0	63	302.465	5	↓ MOL2 SDF SMILES Flexibase

62962626

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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)	0.59	0.23	-63.34	3	4	1	65	289.446	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	0.07	-10.31	2	4	0	63	288.438	4	↓ MOL2 SDF SMILES Flexibase

62962627

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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)	0.59	0.56	-60.93	3	4	1	65	289.446	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	-0.18	-11.12	2	4	0	63	288.438	4	↓ MOL2 SDF SMILES Flexibase

62962634

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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)	0.77	0.73	-62.18	3	4	1	65	354.315	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	-0.1	-12	2	4	0	63	353.307	4	↓ MOL2 SDF SMILES Flexibase

62962635

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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)	0.77	0.71	-65.12	3	4	1	65	354.315	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	0.44	-10.38	2	4	0	63	353.307	4	↓ MOL2 SDF SMILES Flexibase

62962864

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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)	0.77	0.96	-14.07	1	4	0	70	256.352	3	↓ MOL2 SDF SMILES Flexibase

62962865

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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)	0.77	0.9	-17.82	1	4	0	70	256.352	3	↓ MOL2 SDF SMILES Flexibase

62962934

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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)	-0.28	-2.19	-15.02	3	5	0	89	274.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.28	-0.99	-57.43	4	5	1	94	275.375	4	↓ MOL2 SDF SMILES Flexibase

62962935

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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)	-0.28	-2.14	-13.73	3	5	0	89	274.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.28	-1	-57.47	4	5	1	94	275.375	4	↓ MOL2 SDF SMILES Flexibase

62963158

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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)	-1.75	1.41	-42.86	1	5	-1	86	274.343	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.75	2.57	-35.21	2	5	0	91	275.351	4	↓ MOL2 SDF SMILES Flexibase

62963159

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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)	-1.75	1.38	-48.83	1	5	-1	86	274.343	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.75	2.51	-42.49	2	5	0	91	275.351	4	↓ MOL2 SDF SMILES Flexibase

62963160

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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)	0.85	1.58	-14.93	1	5	0	72	289.378	5	↓ MOL2 SDF SMILES Flexibase

62963161

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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)	0.85	1.57	-13.29	1	5	0	72	289.378	5	↓ MOL2 SDF SMILES Flexibase

62963162

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.22	2.51	-14.62	1	5	0	72	303.405	6	↓ MOL2 SDF SMILES Flexibase

62963163

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.22	2.5	-12.91	1	5	0	72	303.405	6	↓ MOL2 SDF SMILES Flexibase

62963454

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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)	0.35	-1.7	-13.43	2	4	0	66	261.368	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.35	-0.48	-50.53	3	4	1	71	262.376	4	↓ MOL2 SDF SMILES Flexibase

62963455

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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)	0.35	-1.77	-12.3	2	4	0	66	261.368	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.35	-0.57	-51.66	3	4	1	71	262.376	4	↓ MOL2 SDF SMILES Flexibase

70089530

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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)	1.85	2.22	-11.98	1	3	0	46	259.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	3.21	-54.77	2	3	1	51	260.404	3	↓ MOL2 SDF SMILES Flexibase

70089531

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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)	1.85	2.26	-11.58	1	3	0	46	259.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	3.22	-55.31	2	3	1	51	260.404	3	↓ MOL2 SDF SMILES Flexibase

70089532

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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)	1.85	2.26	-13.36	1	3	0	46	259.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	3.28	-54.05	2	3	1	51	260.404	3	↓ MOL2 SDF SMILES Flexibase

70089533

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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)	1.85	2.2	-12.55	1	3	0	46	259.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	3.2	-55.37	2	3	1	51	260.404	3	↓ MOL2 SDF SMILES Flexibase

70090457

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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)	2.30	2.6	-13.75	1	3	0	46	273.423	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	3.13	-49.46	2	3	1	51	274.431	3	↓ MOL2 SDF SMILES Flexibase

70090458

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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)	2.30	2.48	-11.92	1	3	0	46	273.423	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	3.26	-48.85	2	3	1	51	274.431	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29532
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 = 29532 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29532&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": "29532"        

    });
</script>

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