ZINC 12

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)	5.81	12.2	-10.89	1	7	0	65	521.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.81	13.86	-47.39	2	7	1	66	522.428	7	↓ MOL2 SDF SMILES Flexibase

35640946

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)	5.81	11.93	-10.02	1	7	0	65	521.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.81	13.74	-45.54	2	7	1	66	522.428	7	↓ MOL2 SDF SMILES Flexibase

35640972

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)	4.94	11.31	-14.27	1	9	0	84	526.609	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.94	11.7	-39.7	2	9	1	85	527.617	10	↓ MOL2 SDF SMILES Flexibase

35640974

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)	4.94	10.28	-11.83	1	9	0	84	526.609	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.94	12.23	-43.85	2	9	1	85	527.617	10	↓ MOL2 SDF SMILES Flexibase

35640983

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)	4.57	9.65	-12.13	1	9	0	84	512.582	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	11.44	-44.5	2	9	1	85	513.59	9	↓ MOL2 SDF SMILES Flexibase

35640985

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)	4.57	9.57	-13.05	1	9	0	84	512.582	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	11.39	-43.62	2	9	1	85	513.59	9	↓ MOL2 SDF SMILES Flexibase

35640999

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)	5.56	13.23	-10.84	1	7	0	65	501.002	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.56	13.61	-40.09	2	7	1	66	502.01	8	↓ MOL2 SDF SMILES Flexibase

35641001

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)	5.56	12.17	-8.83	1	7	0	65	501.002	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.56	14.13	-42.63	2	7	1	66	502.01	8	↓ MOL2 SDF SMILES Flexibase

35641095

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)	4.54	10.79	-12.8	1	8	0	74	482.556	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	12.51	-44.67	2	8	1	76	483.564	8	↓ MOL2 SDF SMILES Flexibase

35641097

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)	4.54	10.82	-11.43	1	8	0	74	482.556	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	12.42	-44.74	2	8	1	76	483.564	8	↓ MOL2 SDF SMILES Flexibase

35641123

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)	5.02	11.74	-12.1	1	7	0	65	484.547	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	13.57	-39.96	2	7	1	66	485.555	8	↓ MOL2 SDF SMILES Flexibase

35641125

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)	5.02	12.9	-12.82	1	7	0	65	484.547	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	12.88	-40.6	2	7	1	66	485.555	8	↓ MOL2 SDF SMILES Flexibase

35641238

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)	4.57	10.1	-13.31	1	9	0	84	512.582	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	11.81	-46.14	2	9	1	85	513.59	9	↓ MOL2 SDF SMILES Flexibase

35641240

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)	4.57	10.12	-11.97	1	9	0	84	512.582	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	11.71	-46.65	2	9	1	85	513.59	9	↓ MOL2 SDF SMILES Flexibase

35641321

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)	5.81	12.17	-10.57	1	7	0	65	521.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.81	13.84	-45.72	2	7	1	66	522.428	7	↓ MOL2 SDF SMILES Flexibase

35641323

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)	5.81	12.14	-10.44	1	7	0	65	521.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.81	13.8	-46.02	2	7	1	66	522.428	7	↓ MOL2 SDF SMILES Flexibase

35641361

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)	5.35	12.4	-10.74	1	7	0	65	480.584	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.35	14.13	-43.89	2	7	1	66	481.592	7	↓ MOL2 SDF SMILES Flexibase

35641363

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)	5.35	12.35	-11.55	1	7	0	65	480.584	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.35	14.01	-44.45	2	7	1	66	481.592	7	↓ MOL2 SDF SMILES Flexibase

35641401

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)	5.21	12.54	-8.85	1	7	0	65	462.594	7	↓ MOL2 SDF SMILES Flexibase

35641403

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)	5.21	12.49	-9.59	1	7	0	65	462.594	7	↓ MOL2 SDF SMILES Flexibase

35641425

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)	4.93	12	-12.61	1	8	0	74	496.583	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	12.39	-39.83	2	8	1	76	497.591	9	↓ MOL2 SDF SMILES Flexibase

35641427

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)	4.93	12.02	-12.65	1	8	0	74	496.583	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	12.36	-40.96	2	8	1	76	497.591	9	↓ MOL2 SDF SMILES Flexibase

35641469

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)	5.79	12.82	-11.12	1	7	0	65	521.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.79	13.71	-49.74	2	7	1	66	522.428	7	↓ MOL2 SDF SMILES Flexibase

35641471

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)	5.79	12.09	-11.66	1	7	0	65	521.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.79	13.74	-47.14	2	7	1	66	522.428	7	↓ MOL2 SDF SMILES Flexibase

35641588

Analogs

35770665
36155582
36155584
36163065
36163070

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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)	5.26	12.7	-9.26	1	7	0	65	462.594	7	↓ MOL2 SDF SMILES Flexibase

35641590

Analogs

35770665
36155582
36155584
36163065
36163070

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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)	5.26	12.59	-7.77	1	7	0	65	462.594	7	↓ MOL2 SDF SMILES Flexibase

35641636

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)	5.87	14.03	-9.25	1	7	0	65	497.039	8	↓ MOL2 SDF SMILES Flexibase

35641638

Analogs

35770665
23324108
23324112

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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)	5.87	13.14	-6.89	1	7	0	65	497.039	8	↓ MOL2 SDF SMILES Flexibase

35641663

Analogs

45667524
45667526

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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)	5.49	12.55	-8.79	1	7	0	65	483.012	7	↓ MOL2 SDF SMILES Flexibase

35641665

Analogs

45667524
45667526

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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)	5.49	12.43	-7.65	1	7	0	65	483.012	7	↓ MOL2 SDF SMILES Flexibase

35641691

Analogs

36155582
36155584

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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)	4.58	10.52	-11.98	1	8	0	74	482.556	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	12.18	-45.95	2	8	1	76	483.564	8	↓ MOL2 SDF SMILES Flexibase

35641693

Analogs

36155582
36155584

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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)	4.58	10.26	-12.18	1	8	0	74	482.556	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	12.08	-43.68	2	8	1	76	483.564	8	↓ MOL2 SDF SMILES Flexibase

35641735

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)	4.69	11.29	-11	1	7	0	65	470.52	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.69	12.95	-46.44	2	7	1	66	471.528	7	↓ MOL2 SDF SMILES Flexibase

35641737

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)	4.69	11.02	-11.02	1	7	0	65	470.52	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.69	12.84	-44.57	2	7	1	66	471.528	7	↓ MOL2 SDF SMILES Flexibase

35641819

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)	5.24	12.7	-9.33	1	7	0	65	462.594	7	↓ MOL2 SDF SMILES Flexibase

35641821

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)	5.24	12.66	-9.68	1	7	0	65	462.594	7	↓ MOL2 SDF SMILES Flexibase

35641882

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)	5.37	11.65	-13.51	1	7	0	65	520.527	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.37	13.39	-46.82	2	7	1	66	521.535	8	↓ MOL2 SDF SMILES Flexibase

35641884

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)	5.37	12.69	-13.09	1	7	0	65	520.527	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.37	13.34	-45.6	2	7	1	66	521.535	8	↓ MOL2 SDF SMILES Flexibase

35641898

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)	5.85	14.42	-9.86	1	7	0	65	513.013	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.85	14.81	-36.64	2	7	1	66	514.021	9	↓ MOL2 SDF SMILES Flexibase

35641900

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)	5.85	14.36	-10.51	1	7	0	65	513.013	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.85	14.68	-38.32	2	7	1	66	514.021	9	↓ MOL2 SDF SMILES Flexibase

35641937

Analogs

35770665
23324108
23324112

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)	5.60	14.77	-9.22	1	7	0	65	492.595	9	↓ MOL2 SDF SMILES Flexibase

35641939

Analogs

35770665
23324108
23324112

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)	5.60	14.72	-9.01	1	7	0	65	492.595	9	↓ MOL2 SDF SMILES Flexibase

36155582

Analogs

13960421
13960422

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)	4.43	9.03	-9.93	2	8	0	83	478.593	8	↓ MOL2 SDF SMILES Flexibase

36155584

Analogs

13960421
13960422

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)	4.43	9	-10.84	2	8	0	83	478.593	8	↓ MOL2 SDF SMILES Flexibase

36163065

Analogs

13960421
13960422

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)	4.82	10.42	-8.93	2	7	0	74	462.594	7	↓ MOL2 SDF SMILES Flexibase

36163070

Analogs

13960421
13960422

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)	4.82	10.36	-9.37	2	7	0	74	462.594	7	↓ MOL2 SDF SMILES Flexibase

36329847

Analogs

30964250
30964251

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)	3.81	6.08	-11.46	3	8	0	94	470.957	7	↓ MOL2 SDF SMILES Flexibase

36329848

Analogs

30964250
30964251

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)	3.81	6.02	-12.05	3	8	0	94	470.957	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10412
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 = 10412 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10412&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": "10412"        

    });
</script>

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