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ZINC Item

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35642188

Analogs

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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)	3.93	10.7	-14.61	1	8	0	82	496.995	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	12.37	-55.84	2	8	1	83	498.003	7	↓ MOL2 SDF SMILES Flexibase

35642189

Analogs

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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)	3.93	10.32	-12.37	1	8	0	82	496.995	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	12.23	-48.49	2	8	1	83	498.003	7	↓ MOL2 SDF SMILES Flexibase

35642191

Analogs

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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)	4.05	10.83	-17.67	1	8	0	82	514.985	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	12.54	-57.99	2	8	1	83	515.993	7	↓ MOL2 SDF SMILES Flexibase

35642193

Analogs

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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)	4.05	10.76	-17.98	1	8	0	82	514.985	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	12.47	-58.92	2	8	1	83	515.993	7	↓ MOL2 SDF SMILES Flexibase

35642195

Analogs

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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)	4.07	10.77	-15.92	1	8	0	82	514.985	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	12.44	-59.75	2	8	1	83	515.993	7	↓ MOL2 SDF SMILES Flexibase

35642197

Analogs

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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)	4.07	10.39	-13.46	1	8	0	82	514.985	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	12.3	-52.29	2	8	1	83	515.993	7	↓ MOL2 SDF SMILES Flexibase

35642211

Analogs

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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)	4.40	11.3	-14.98	1	8	0	82	529.012	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.40	13.03	-59.76	2	8	1	83	530.02	7	↓ MOL2 SDF SMILES Flexibase

35642213

Analogs

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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)	4.40	11.24	-15.48	1	8	0	82	529.012	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.40	12.95	-60.79	2	8	1	83	530.02	7	↓ MOL2 SDF SMILES Flexibase

35642295

Analogs

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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)	3.66	12.09	-19.39	1	9	0	91	506.603	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	11.92	-45.12	2	9	1	93	507.611	9	↓ MOL2 SDF SMILES Flexibase

35642297

Analogs

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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)	3.66	11.54	-15.23	1	9	0	91	506.603	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	12.19	-51.85	2	9	1	93	507.611	9	↓ MOL2 SDF SMILES Flexibase

35642299

Analogs

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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)	4.11	12.07	-15.2	1	9	0	91	520.63	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	12.81	-51.98	2	9	1	93	521.638	9	↓ MOL2 SDF SMILES Flexibase

35642301

Analogs

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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)	4.11	12.64	-17.24	1	9	0	91	520.63	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	12.86	-51.89	2	9	1	93	521.638	9	↓ MOL2 SDF SMILES Flexibase

35642303

Analogs

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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)	3.78	11.52	-18.86	1	9	0	91	524.593	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	12.36	-53.75	2	9	1	93	525.601	9	↓ MOL2 SDF SMILES Flexibase

35642305

Analogs

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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)	3.78	11.4	-18.56	1	9	0	91	524.593	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	12.38	-53.95	2	9	1	93	525.601	9	↓ MOL2 SDF SMILES Flexibase

35642307

Analogs

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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)	3.80	11.46	-16.67	1	9	0	91	524.593	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	12.2	-55.77	2	9	1	93	525.601	9	↓ MOL2 SDF SMILES Flexibase

35642309

Analogs

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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)	3.80	11.61	-16.31	1	9	0	91	524.593	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	12.26	-55.49	2	9	1	93	525.601	9	↓ MOL2 SDF SMILES Flexibase

35642339

Analogs

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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)	3.45	10.23	-14.82	1	9	0	91	510.566	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	11.9	-55.44	2	9	1	93	511.574	8	↓ MOL2 SDF SMILES Flexibase

35642341

Analogs

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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)	3.45	10.51	-18.22	1	9	0	91	510.566	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	11.04	-48.3	2	9	1	93	511.574	8	↓ MOL2 SDF SMILES Flexibase

35642343

Analogs

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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)	3.34	9.47	-15.92	1	10	0	101	522.602	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	11.14	-54.46	2	10	1	102	523.61	9	↓ MOL2 SDF SMILES Flexibase

35642345

Analogs

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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)	3.34	9.77	-18.96	1	10	0	101	522.602	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	10.29	-47.14	2	10	1	102	523.61	9	↓ MOL2 SDF SMILES Flexibase

35642354

Analogs

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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)	3.42	10.23	-16.63	1	9	0	91	510.566	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	11.9	-56.92	2	9	1	93	511.574	8	↓ MOL2 SDF SMILES Flexibase

35642356

Analogs

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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)	3.42	9.92	-16.87	1	9	0	91	510.566	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	11.5	-57.45	2	9	1	93	511.574	8	↓ MOL2 SDF SMILES Flexibase

35642390

Analogs

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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)	3.45	10.41	-17.24	1	9	0	91	510.566	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	11.32	-54.3	2	9	1	93	511.574	8	↓ MOL2 SDF SMILES Flexibase

35642392

Analogs

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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)	3.45	10.35	-19.34	1	9	0	91	510.566	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	11.44	-56.1	2	9	1	93	511.574	8	↓ MOL2 SDF SMILES Flexibase

35642414

Analogs

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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)	3.72	10.91	-15.22	1	8	0	82	494.567	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	12.64	-54.63	2	8	1	83	495.575	7	↓ MOL2 SDF SMILES Flexibase

35642416

Analogs

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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)	3.72	10.92	-15.59	1	8	0	82	494.567	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	12.54	-55.01	2	8	1	83	495.575	7	↓ MOL2 SDF SMILES Flexibase

35642418

Analogs

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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)	3.84	11.01	-18.43	1	8	0	82	512.557	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	12.7	-58.24	2	8	1	83	513.565	7	↓ MOL2 SDF SMILES Flexibase

35642420

Analogs

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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)	3.84	10.98	-19.42	1	8	0	82	512.557	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	12.58	-59	2	8	1	83	513.565	7	↓ MOL2 SDF SMILES Flexibase

35642478

Analogs

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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)	4.68	11.95	-14.67	1	8	0	82	525.049	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	13.62	-55.38	2	8	1	83	526.057	7	↓ MOL2 SDF SMILES Flexibase

35642480

Analogs

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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)	4.68	11.9	-14.88	1	8	0	82	525.049	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	13.53	-55.45	2	8	1	83	526.057	7	↓ MOL2 SDF SMILES Flexibase

35642482

Analogs

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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)	3.91	10.75	-15.61	1	8	0	82	496.995	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	12.45	-54.49	2	8	1	83	498.003	7	↓ MOL2 SDF SMILES Flexibase

35642484

Analogs

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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)	3.91	10.67	-15.8	1	8	0	82	496.995	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	12.38	-54.55	2	8	1	83	498.003	7	↓ MOL2 SDF SMILES Flexibase

35642490

Analogs

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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)	3.28	10.18	-14.55	1	8	0	82	462.55	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	11.85	-54.07	2	8	1	83	463.558	7	↓ MOL2 SDF SMILES Flexibase

35642492

Analogs

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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)	3.28	10.09	-14.7	1	8	0	82	462.55	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	11.78	-54.2	2	8	1	83	463.558	7	↓ MOL2 SDF SMILES Flexibase

35642494

Analogs

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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)	3.72	10.86	-14.37	1	8	0	82	476.577	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	12.53	-54.1	2	8	1	83	477.585	7	↓ MOL2 SDF SMILES Flexibase

35642496

Analogs

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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)	3.72	10.5	-12.96	1	8	0	82	476.577	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	12.41	-46.83	2	8	1	83	477.585	7	↓ MOL2 SDF SMILES Flexibase

35642497

Analogs

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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)	3.42	10.25	-15.71	1	8	0	82	480.54	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	11.92	-57.94	2	8	1	83	481.548	7	↓ MOL2 SDF SMILES Flexibase

35642499

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.42	10.16	-15.86	1	8	0	82	480.54	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	11.84	-58.13	2	8	1	83	481.548	7	↓ MOL2 SDF SMILES Flexibase

35642505

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.12	12.32	-14.36	1	8	0	82	508.594	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	12.68	-51.16	2	8	1	83	509.602	8	↓ MOL2 SDF SMILES Flexibase

35642507

Analogs

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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)	4.12	12.34	-13.87	1	8	0	82	508.594	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	12.68	-51.57	2	8	1	83	509.602	8	↓ MOL2 SDF SMILES Flexibase

35642509

Analogs

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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)	4.26	12.38	-15.89	1	8	0	82	526.584	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	12.74	-55.5	2	8	1	83	527.592	8	↓ MOL2 SDF SMILES Flexibase

35642511

Analogs

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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)	4.26	12.41	-15.25	1	8	0	82	526.584	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	12.75	-55.87	2	8	1	83	527.592	8	↓ MOL2 SDF SMILES Flexibase

35642628

Analogs

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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)	3.79	10.85	-17.32	1	8	0	82	494.567	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	12.51	-56.21	2	8	1	83	495.575	7	↓ MOL2 SDF SMILES Flexibase

35642630

Analogs

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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)	3.79	10.65	-17.44	1	8	0	82	494.567	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	12.43	-56.4	2	8	1	83	495.575	7	↓ MOL2 SDF SMILES Flexibase

35642632

Analogs

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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)	3.82	10.12	-14.37	1	8	0	82	494.567	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	12.16	-52.8	2	8	1	83	495.575	7	↓ MOL2 SDF SMILES Flexibase

35642634

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.82	10.75	-15.57	1	8	0	82	494.567	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	12.43	-57.03	2	8	1	83	495.575	7	↓ MOL2 SDF SMILES Flexibase

35642636

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.35	11.34	-12.84	1	8	0	82	511.022	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	12.98	-54.75	2	8	1	83	512.03	7	↓ MOL2 SDF SMILES Flexibase

35642638

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.35	11.87	-14.91	1	8	0	82	511.022	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	12.76	-54.22	2	8	1	83	512.03	7	↓ MOL2 SDF SMILES Flexibase

35642640

Analogs

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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)	3.71	10.12	-16.22	1	9	0	91	506.603	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	11.76	-56.16	2	9	1	93	507.611	8	↓ MOL2 SDF SMILES Flexibase

35642642

Analogs

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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)	3.71	10.64	-18.13	1	9	0	91	506.603	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	11.54	-55.71	2	9	1	93	507.611	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21250
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 = 21250 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21250&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": "21250"        

    });
</script>

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