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37072500

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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)	3.08	6.34	-33.95	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	5.59	-2.2	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

37072501

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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)	3.08	6.01	-35.53	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	5.03	-3.14	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

37076323

Analogs

48412129
48412130
48442963
48442965
20664974

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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)	1.78	5.75	-32.93	2	4	1	52	270.374	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	4.87	-5.61	1	4	0	48	269.366	6	↓ MOL2 SDF SMILES Flexibase

37076324

Analogs

48412129
48412130
48442963
48442965
20664974

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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)	1.78	5.77	-32.89	2	4	1	52	270.374	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	4.61	-4.82	1	4	0	48	269.366	6	↓ MOL2 SDF SMILES Flexibase

37087813

Analogs

48412129
48412130
48442963
48442965
2030255

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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)	1.47	5.35	-44.49	2	4	0	66	255.339	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	4.33	-44.32	1	4	-1	61	254.331	5	↓ MOL2 SDF SMILES Flexibase

37087814

Analogs

48412129
48412130
48442963
48442965
2030255

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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)	1.47	5.66	-30.77	2	4	0	66	255.339	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	4.84	-46.79	1	4	-1	61	254.331	5	↓ MOL2 SDF SMILES Flexibase

69859150

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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	6.74	-40.46	2	2	1	26	240.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	5.56	-2.69	1	2	0	21	239.384	5	↓ MOL2 SDF SMILES Flexibase

69859153

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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	6.92	-39.95	2	2	1	26	240.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	5.83	-2.56	1	2	0	21	239.384	5	↓ MOL2 SDF SMILES Flexibase

69859156

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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	6.92	-39.48	2	2	1	26	240.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.03	-2.68	1	2	0	21	239.384	5	↓ MOL2 SDF SMILES Flexibase

69859160

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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	6.74	-40.14	2	2	1	26	240.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	5.54	-2.92	1	2	0	21	239.384	5	↓ MOL2 SDF SMILES Flexibase

69859163

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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)	3.08	6.19	-40.52	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	5.02	-2.72	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

69859168

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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)	3.08	6.2	-40.7	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	5.04	-2.68	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

69859171

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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)	3.08	6.17	-40.34	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	4.97	-2.92	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

69859174

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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)	3.08	6.23	-40.2	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	5.04	-2.9	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

69859178

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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)	2.63	5.97	-40.37	2	2	1	26	226.365	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	4.78	-2.76	1	2	0	21	225.357	4	↓ MOL2 SDF SMILES Flexibase

69859182

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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)	2.63	6.14	-39.8	2	2	1	26	226.365	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	5.06	-2.62	1	2	0	21	225.357	4	↓ MOL2 SDF SMILES Flexibase

69859185

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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)	2.63	6.14	-39.32	2	2	1	26	226.365	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	5.26	-2.73	1	2	0	21	225.357	4	↓ MOL2 SDF SMILES Flexibase

69859189

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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)	2.63	5.97	-39.99	2	2	1	26	226.365	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	4.77	-2.96	1	2	0	21	225.357	4	↓ MOL2 SDF SMILES Flexibase

69859190

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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)	2.13	5.14	-40.23	2	2	1	26	212.338	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	3.96	-2.94	1	2	0	21	211.33	3	↓ MOL2 SDF SMILES Flexibase

69859193

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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)	2.13	4.86	-39.87	2	2	1	26	212.338	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	3.7	-2.84	1	2	0	21	211.33	3	↓ MOL2 SDF SMILES Flexibase

69859196

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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)	2.13	4.86	-39.54	2	2	1	26	212.338	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	3.68	-3.03	1	2	0	21	211.33	3	↓ MOL2 SDF SMILES Flexibase

69859199

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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)	2.13	5.14	-39.86	2	2	1	26	212.338	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	3.94	-3.12	1	2	0	21	211.33	3	↓ MOL2 SDF SMILES Flexibase

69859201

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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	6.5	-40.64	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	5.31	-2.6	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

69859203

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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	6.74	-40.14	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	5.66	-2.39	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

69859207

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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	6.67	-39.48	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	5.77	-2.66	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

69859213

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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	6.56	-40.28	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	5.36	-2.77	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

69859407

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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)	3.14	6.08	-36.47	2	2	1	26	240.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5.04	-2.47	1	2	0	21	239.384	3	↓ MOL2 SDF SMILES Flexibase

69859411

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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)	3.14	6.03	-36.68	2	2	1	26	240.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5	-3.45	1	2	0	21	239.384	3	↓ MOL2 SDF SMILES Flexibase

69859413

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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)	3.14	6.03	-36.69	2	2	1	26	240.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5.01	-2.71	1	2	0	21	239.384	3	↓ MOL2 SDF SMILES Flexibase

69859415

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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)	3.14	6.08	-36.53	2	2	1	26	240.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5.05	-3.02	1	2	0	21	239.384	3	↓ MOL2 SDF SMILES Flexibase

69859418

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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	6.52	-36.47	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	5.47	-3.28	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

69859419

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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	6.69	-35.15	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	5.92	-2.94	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

69859422

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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	6.65	-35.86	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	5.93	-2.99	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

69859424

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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	6.48	-36.69	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	5.44	-3.26	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

69859426

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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)	2.69	5.69	-36.28	2	2	1	26	226.365	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	4.64	-3.51	1	2	0	21	225.357	3	↓ MOL2 SDF SMILES Flexibase

69859430

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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)	2.69	5.43	-36.09	2	2	1	26	226.365	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	4.38	-3.42	1	2	0	21	225.357	3	↓ MOL2 SDF SMILES Flexibase

69859433

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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)	2.69	5.38	-36.12	2	2	1	26	226.365	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	4.34	-3.37	1	2	0	21	225.357	3	↓ MOL2 SDF SMILES Flexibase

69859434

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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)	2.69	5.66	-36.49	2	2	1	26	226.365	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	4.61	-3.44	1	2	0	21	225.357	3	↓ MOL2 SDF SMILES Flexibase

69862257

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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)	3.49	6.32	-39.78	2	2	1	26	260.81	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	5.27	-3.4	1	2	0	21	259.802	3	↓ MOL2 SDF SMILES Flexibase

69862260

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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)	3.49	6.06	-39.56	2	2	1	26	260.81	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	5	-3.45	1	2	0	21	259.802	3	↓ MOL2 SDF SMILES Flexibase

69862264

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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)	3.49	6.01	-39.72	2	2	1	26	260.81	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	4.97	-3.39	1	2	0	21	259.802	3	↓ MOL2 SDF SMILES Flexibase

69862267

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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)	3.49	6.28	-39.96	2	2	1	26	260.81	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	5.24	-3.44	1	2	0	21	259.802	3	↓ MOL2 SDF SMILES Flexibase

69889363

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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)	3.51	6.24	-45.01	2	2	1	26	305.261	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	5.08	-2.79	1	2	0	21	304.253	3	↓ MOL2 SDF SMILES Flexibase

69889366

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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)	3.51	6.25	-44.55	2	2	1	26	305.261	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	5.07	-2.92	1	2	0	21	304.253	3	↓ MOL2 SDF SMILES Flexibase

69889367

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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)	3.57	6.7	-44.82	2	2	1	26	305.261	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	5.51	-2.62	1	2	0	21	304.253	4	↓ MOL2 SDF SMILES Flexibase

69889368

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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)	3.57	6.87	-44.32	2	2	1	26	305.261	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	5.79	-2.5	1	2	0	21	304.253	4	↓ MOL2 SDF SMILES Flexibase

69889370

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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)	3.57	6.87	-43.59	2	2	1	26	305.261	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	5.99	-2.64	1	2	0	21	304.253	4	↓ MOL2 SDF SMILES Flexibase

69889371

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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)	3.57	6.7	-44.34	2	2	1	26	305.261	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	5.5	-2.73	1	2	0	21	304.253	4	↓ MOL2 SDF SMILES Flexibase

69889372

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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)	3.06	5.87	-44.64	2	2	1	26	291.234	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	4.69	-2.79	1	2	0	21	290.226	3	↓ MOL2 SDF SMILES Flexibase

69889373

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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)	3.06	5.59	-44.33	2	2	1	26	291.234	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	4.43	-2.73	1	2	0	21	290.226	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 133935
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 = 133935 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=133935&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": "133935"        

    });
</script>

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