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ZINC Item

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54714778

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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)	2.15	6.17	-8.87	1	3	0	36	240.734	3	↓ MOL2 SDF SMILES Flexibase

54714779

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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)	2.15	6.36	-8.63	1	3	0	36	240.734	3	↓ MOL2 SDF SMILES Flexibase

54714780

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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)	2.15	6.31	-8.8	1	3	0	36	240.734	3	↓ MOL2 SDF SMILES Flexibase

54714781

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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)	2.15	6.19	-8.83	1	3	0	36	240.734	3	↓ MOL2 SDF SMILES Flexibase

61296026

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43605273
43605274

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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)	0.88	5.35	-44.48	3	4	1	53	236.339	5	↓ MOL2 SDF SMILES Flexibase

61296029

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43605273
43605274

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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)	0.88	5.35	-44.51	3	4	1	53	236.339	5	↓ MOL2 SDF SMILES Flexibase

61296030

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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)	1.77	5.56	-42.23	3	4	1	53	250.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	5.09	-8.24	2	4	0	48	249.358	4	↓ MOL2 SDF SMILES Flexibase

61296033

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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)	1.77	5.55	-42.24	3	4	1	53	250.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	5.32	-8.69	2	4	0	48	249.358	4	↓ MOL2 SDF SMILES Flexibase

61317525

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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)	1.40	4.74	-44.54	3	4	1	53	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	4.59	-8.87	2	4	0	48	235.331	3	↓ MOL2 SDF SMILES Flexibase

61317527

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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)	1.40	4.74	-44.52	3	4	1	53	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	4.44	-8.62	2	4	0	48	235.331	3	↓ MOL2 SDF SMILES Flexibase

61491210

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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)	2.40	6.52	-9.99	1	3	0	36	285.185	3	↓ MOL2 SDF SMILES Flexibase

61491213

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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)	2.40	6.5	-9.27	1	3	0	36	285.185	3	↓ MOL2 SDF SMILES Flexibase

61491216

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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)	2.40	6.5	-9.26	1	3	0	36	285.185	3	↓ MOL2 SDF SMILES Flexibase

61491219

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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)	2.40	6.51	-10	1	3	0	36	285.185	3	↓ MOL2 SDF SMILES Flexibase

69570955

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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)	0.13	3.25	-54.03	5	6	1	92	251.31	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	1.06	-19.63	4	6	0	91	250.302	4	↓ MOL2 SDF SMILES Flexibase

69570956

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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)	0.13	3.29	-54.48	5	6	1	92	251.31	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	0.97	-19.83	4	6	0	91	250.302	4	↓ MOL2 SDF SMILES Flexibase

69665254

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Popular Name: tert-butyl tert-butyl

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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)	2.57	5.5	-14.68	2	7	0	76	336.436	6	↓ MOL2 SDF SMILES Flexibase

69665257

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Popular Name: tert-butyl tert-butyl

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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)	2.57	5.47	-14.52	2	7	0	76	336.436	6	↓ MOL2 SDF SMILES Flexibase

65536664

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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)	0.88	1.52	-13.62	1	4	0	53	242.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	3.49	-45.8	2	4	1	54	243.352	4	↓ MOL2 SDF SMILES Flexibase

65536667

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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)	0.88	1.52	-13.78	1	4	0	53	242.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	3.55	-46.22	2	4	1	54	243.352	4	↓ MOL2 SDF SMILES Flexibase

69739058

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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)	0.51	4.44	-51.18	4	6	1	78	265.337	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	2.48	-18.82	3	6	0	77	264.329	4	↓ MOL2 SDF SMILES Flexibase

69739059

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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)	0.51	4.4	-55.58	4	6	1	78	265.337	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	2.07	-18.72	3	6	0	77	264.329	4	↓ MOL2 SDF SMILES Flexibase

69896962

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Popular Name: tert-butyl tert-butyl

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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)	1.87	7.25	-14.75	1	6	0	66	307.394	5	↓ MOL2 SDF SMILES Flexibase

69896965

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Popular Name: tert-butyl tert-butyl

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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)	1.87	7.25	-16.53	1	6	0	66	307.394	5	↓ MOL2 SDF SMILES Flexibase

70087728

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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)	1.56	4.4	-45.31	4	4	1	64	250.366	4	↓ MOL2 SDF SMILES Flexibase

70087729

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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)	1.56	4.4	-45.3	4	4	1	64	250.366	4	↓ MOL2 SDF SMILES Flexibase

41073514

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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)	0.03	6.05	-58.8	1	6	-1	85	251.262	5	↓ MOL2 SDF SMILES Flexibase

41073515

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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)	0.03	5.95	-59.14	1	6	-1	85	251.262	5	↓ MOL2 SDF SMILES Flexibase

70202649

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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)	0.65	4.22	-51.47	4	4	1	64	236.339	5	↓ MOL2 SDF SMILES Flexibase

70202650

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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)	0.65	4.12	-51.64	4	4	1	64	236.339	5	↓ MOL2 SDF SMILES Flexibase

70316864

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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)	0.55	4.14	-51.9	4	4	1	64	236.339	4	↓ MOL2 SDF SMILES Flexibase

70316865

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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)	0.55	4.14	-53	4	4	1	64	236.339	4	↓ MOL2 SDF SMILES Flexibase

70316866

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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)	0.55	4.14	-53.03	4	4	1	64	236.339	4	↓ MOL2 SDF SMILES Flexibase

70316867

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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)	0.55	4.14	-51.95	4	4	1	64	236.339	4	↓ MOL2 SDF SMILES Flexibase

48955810

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37842792
37842791
37842492
37842491
37838041

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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)	1.74	3.65	-13.96	1	4	0	53	242.344	4	↓ MOL2 SDF SMILES Flexibase

48955811

Analogs

37842792
37842791
37842492
37842491
37838041

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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)	1.74	3.33	-10	1	4	0	53	242.344	4	↓ MOL2 SDF SMILES Flexibase

37819508

Analogs

48687342
48687343

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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)	-0.39	1.98	-50.49	4	4	1	64	194.258	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.39	1.57	-10.79	3	4	0	62	193.25	2	↓ MOL2 SDF SMILES Flexibase

37819509

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48687342
48687343

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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)	-0.39	1.87	-50.32	4	4	1	64	194.258	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.39	1.47	-11.12	3	4	0	62	193.25	2	↓ MOL2 SDF SMILES Flexibase

37819514

Analogs

48687146
48687148

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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)	0.79	3.84	-41.99	4	4	1	64	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.51	-10.43	3	4	0	62	235.331	3	↓ MOL2 SDF SMILES Flexibase

37819515

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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)	0.79	3.66	-44.71	4	4	1	64	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.38	-9.05	3	4	0	62	235.331	3	↓ MOL2 SDF SMILES Flexibase

37819516

Analogs

48687146
48687148

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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)	0.79	3.86	-43.34	4	4	1	64	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.53	-9.95	3	4	0	62	235.331	3	↓ MOL2 SDF SMILES Flexibase

37819517

Analogs

48687146
48687148

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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)	0.79	3.82	-42.59	4	4	1	64	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.52	-8.75	3	4	0	62	235.331	3	↓ MOL2 SDF SMILES Flexibase

37819524

Analogs

48687211
48687213
48687293
48687295
48687324

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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)	1.16	5	-50.22	4	4	1	64	250.366	6	↓ MOL2 SDF SMILES Flexibase

37819525

Analogs

48687211
48687213
48687293
48687295
48687324

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.16	4.9	-50.35	4	4	1	64	250.366	6	↓ MOL2 SDF SMILES Flexibase

37819528

Analogs

43605273
43605274
48687146
48687148
48687304

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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)	-0.12	2.63	-53.17	4	4	1	64	208.285	3	↓ MOL2 SDF SMILES Flexibase

37819529

Analogs

48687146
48687148
48687304
48687306
48687372

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.12	2.54	-53.13	4	4	1	64	208.285	3	↓ MOL2 SDF SMILES Flexibase

37819536

Analogs

48687211
48687213
48687324
48687325
48687353

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	5.78	-50.45	4	4	1	64	264.393	7	↓ MOL2 SDF SMILES Flexibase

37819537

Analogs

48687211
48687213
48687324
48687325
48687353

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	1.66	5.69	-50.66	4	4	1	64	264.393	7	↓ MOL2 SDF SMILES Flexibase

37819538

Analogs

48687146
48687148
48687304
48687306
48687342

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.01	2.42	-43.75	4	4	1	64	208.285	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	2.1	-10.74	3	4	0	62	207.277	2	↓ MOL2 SDF SMILES Flexibase

37819539

Analogs

48687146
48687148
48687304
48687306
48687342

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	0.01	2.34	-44.11	4	4	1	64	208.285	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	2.02	-11.37	3	4	0	62	207.277	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 114834
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 = 114834 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=114834&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": "114834"        

    });
</script>

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