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ZINC Item

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36874015

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32628160

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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)	2.75	6.76	-40.41	3	3	1	45	282.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	5.59	-6.94	2	3	0	41	281.281	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	7.18	-115.87	4	3	2	47	283.297	3	↓ MOL2 SDF SMILES Flexibase

36874016

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32628160

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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)	2.75	6.86	-40.06	3	3	1	45	282.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	5.22	-7.14	2	3	0	41	281.281	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	7.29	-115.75	4	3	2	47	283.297	3	↓ MOL2 SDF SMILES Flexibase

36874023

Analogs

32628160

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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)	2.82	5.55	-39.22	3	4	1	55	298.288	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	4.37	-6.17	2	4	0	50	297.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	5.97	-113.62	4	4	2	56	299.296	4	↓ MOL2 SDF SMILES Flexibase

36874024

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32628160

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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)	2.82	5.65	-38.91	3	4	1	55	298.288	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	4.01	-6.26	2	4	0	50	297.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	6.08	-113.54	4	4	2	56	299.296	4	↓ MOL2 SDF SMILES Flexibase

36874027

Analogs

32628160

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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)	3.36	7.68	-36.96	3	3	1	45	256.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.51	-7	2	3	0	41	255.365	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	8.09	-107.47	4	3	2	47	257.381	3	↓ MOL2 SDF SMILES Flexibase

36874028

Analogs

32628160

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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)	3.36	7.78	-36.58	3	3	1	45	256.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.14	-6.8	2	3	0	41	255.365	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	8.21	-107.38	4	3	2	47	257.381	3	↓ MOL2 SDF SMILES Flexibase

36874029

Analogs

32628160

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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)	2.67	6.98	-37.22	3	3	1	45	242.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.81	-7.71	2	3	0	41	241.338	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	7.39	-107.5	4	3	2	47	243.354	2	↓ MOL2 SDF SMILES Flexibase

36874030

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32628160

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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)	2.67	7.08	-36.89	3	3	1	45	242.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.44	-7.42	2	3	0	41	241.338	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	7.51	-107.38	4	3	2	47	243.354	2	↓ MOL2 SDF SMILES Flexibase

36874035

Analogs

32628160

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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)	3.13	6.73	-39.77	3	3	1	45	283.182	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.56	-5.71	2	3	0	41	282.174	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	7.14	-115.96	4	3	2	47	284.19	2	↓ MOL2 SDF SMILES Flexibase

36874036

Analogs

32628160

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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)	3.13	6.83	-39.44	3	3	1	45	283.182	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.19	-5.81	2	3	0	41	282.174	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	7.25	-115.85	4	3	2	47	284.19	2	↓ MOL2 SDF SMILES Flexibase

36874037

Analogs

32628160

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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)	2.46	5.34	-40.24	3	4	1	55	280.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.15	-9.05	2	4	0	50	279.29	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	5.75	-112.18	4	4	2	56	281.306	4	↓ MOL2 SDF SMILES Flexibase

36874038

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32628160

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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)	2.46	5.44	-39.94	3	4	1	55	280.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	3.78	-8.94	2	4	0	50	279.29	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	5.87	-112.06	4	4	2	56	281.306	4	↓ MOL2 SDF SMILES Flexibase

36874039

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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)	2.44	5.35	-41.3	3	4	1	55	280.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.17	-10.59	2	4	0	50	279.29	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	5.76	-113.05	4	4	2	56	281.306	4	↓ MOL2 SDF SMILES Flexibase

36874040

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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)	2.44	5.45	-40.93	3	4	1	55	280.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	3.8	-10.55	2	4	0	50	279.29	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	5.88	-113	4	4	2	56	281.306	4	↓ MOL2 SDF SMILES Flexibase

36874041

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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)	2.00	5.13	-41.25	3	4	1	55	262.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	3.95	-8.16	2	4	0	50	261.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	5.55	-115.78	4	4	2	56	263.316	3	↓ MOL2 SDF SMILES Flexibase

36874042

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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)	2.00	5.23	-40.97	3	4	1	55	262.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	3.59	-8.18	2	4	0	50	261.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	5.66	-115.66	4	4	2	56	263.316	3	↓ MOL2 SDF SMILES Flexibase

36874045

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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)	1.76	6.7	-39.35	3	6	1	91	259.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.45	-13.67	2	6	0	87	258.281	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	7.12	-110.55	4	6	2	92	260.297	3	↓ MOL2 SDF SMILES Flexibase

36874046

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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)	1.76	6.8	-37.6	3	6	1	91	259.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.09	-13.69	2	6	0	87	258.281	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	7.23	-109.09	4	6	2	92	260.297	3	↓ MOL2 SDF SMILES Flexibase

36874047

Analogs

32628160

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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)	2.76	7.2	-37.05	3	3	1	45	242.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	6.03	-7.19	2	3	0	41	241.338	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	7.61	-107.39	4	3	2	47	243.354	3	↓ MOL2 SDF SMILES Flexibase

36874048

Analogs

32628160

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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)	2.76	7.3	-36.65	3	3	1	45	242.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	5.66	-6.97	2	3	0	41	241.338	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	7.73	-107.24	4	3	2	47	243.354	3	↓ MOL2 SDF SMILES Flexibase

36874053

Analogs

32628160

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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)	1.81	6.5	-46.62	3	6	1	91	259.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	5.3	-9.53	2	6	0	87	258.281	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	5.25	-8.38	2	6	0	87	258.281	3	↓ MOL2 SDF SMILES Flexibase

36874054

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32628160

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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)	1.81	6.57	-45.85	3	6	1	91	259.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	4.94	-10.08	2	6	0	87	258.281	3	↓ MOL2 SDF SMILES Flexibase

36874057

Analogs

32628160

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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)	2.08	5.82	-36.55	3	3	1	45	250.272	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	4.78	-9.22	2	3	0	41	249.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	6.23	-101.3	4	3	2	47	251.28	2	↓ MOL2 SDF SMILES Flexibase

36874058

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32628160

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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)	2.08	5.92	-36.25	3	3	1	45	250.272	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	4.41	-8.75	2	3	0	41	249.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	6.34	-101.24	4	3	2	47	251.28	2	↓ MOL2 SDF SMILES Flexibase

36874067

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32628160

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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)	2.25	6.1	-36.8	3	3	1	45	228.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.74	-6.47	2	3	0	41	227.311	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.52	-107.09	4	3	2	47	229.327	2	↓ MOL2 SDF SMILES Flexibase

36874068

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32628160

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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)	2.25	6.2	-36.46	3	3	1	45	228.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.37	-6.32	2	3	0	41	227.311	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.63	-107.06	4	3	2	47	229.327	2	↓ MOL2 SDF SMILES Flexibase

36874069

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32628160

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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)	2.11	5.88	-41.53	3	3	1	45	250.272	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	4.7	-6.54	2	3	0	41	249.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	6.29	-118.38	4	3	2	47	251.28	2	↓ MOL2 SDF SMILES Flexibase

36874070

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32628160

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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)	2.11	5.98	-41.17	3	3	1	45	250.272	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	4.33	-6.8	2	3	0	41	249.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	6.41	-118.3	4	3	2	47	251.28	2	↓ MOL2 SDF SMILES Flexibase

36874071

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32628160

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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)	2.11	5.94	-37.06	3	3	1	45	250.272	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	4.62	-5.05	2	3	0	41	249.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	6.36	-109.61	4	3	2	47	251.28	2	↓ MOL2 SDF SMILES Flexibase

36874072

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32628160

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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)	2.11	6.04	-37.3	3	3	1	45	250.272	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	4.25	-4.72	2	3	0	41	249.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	6.47	-110.27	4	3	2	47	251.28	2	↓ MOL2 SDF SMILES Flexibase

36874073

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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)	2.28	5.81	-37.62	3	4	1	55	258.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	4.95	-9.46	2	4	0	50	257.337	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	6.22	-103.63	4	4	2	56	259.353	3	↓ MOL2 SDF SMILES Flexibase

36874074

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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)	2.28	5.91	-36.88	3	4	1	55	258.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	4.58	-9.05	2	4	0	50	257.337	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	6.34	-103.11	4	4	2	56	259.353	3	↓ MOL2 SDF SMILES Flexibase

36874075

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32628160

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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)	2.78	6.78	-38.61	3	4	1	55	272.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	5.6	-7.55	2	4	0	50	271.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.2	-110.29	4	4	2	56	273.38	5	↓ MOL2 SDF SMILES Flexibase

36874076

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32628160

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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)	2.78	6.88	-38.24	3	4	1	55	272.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	5.24	-7.45	2	4	0	50	271.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.31	-110.2	4	4	2	56	273.38	5	↓ MOL2 SDF SMILES Flexibase

36874077

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32628160

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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)	3.13	6.91	-36.16	3	3	1	45	283.182	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.96	-7.27	2	3	0	41	282.174	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	7.32	-108.68	4	3	2	47	284.19	2	↓ MOL2 SDF SMILES Flexibase

36874078

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32628160

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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)	3.13	7.01	-36.34	3	3	1	45	283.182	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.6	-7.52	2	3	0	41	282.174	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	7.44	-109.21	4	3	2	47	284.19	2	↓ MOL2 SDF SMILES Flexibase

36874079

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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)	2.19	7.09	-45.73	3	6	1	91	273.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	5.91	-13.58	2	6	0	87	272.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	7.5	-120.93	4	6	2	92	274.324	3	↓ MOL2 SDF SMILES Flexibase

36874080

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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)	2.19	7.19	-45.39	3	6	1	91	273.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	5.53	-14.03	2	6	0	87	272.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	7.61	-120.89	4	6	2	92	274.324	3	↓ MOL2 SDF SMILES Flexibase

36874087

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32628160

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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)	3.56	8.08	-36.88	3	3	1	45	270.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.91	-6.95	2	3	0	41	269.392	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.49	-107.51	4	3	2	47	271.408	3	↓ MOL2 SDF SMILES Flexibase

36874088

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32628160

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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)	3.56	8.18	-36.51	3	3	1	45	270.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.54	-6.82	2	3	0	41	269.392	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.61	-107.45	4	3	2	47	271.408	3	↓ MOL2 SDF SMILES Flexibase

36874089

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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)	1.89	4.44	-38.08	3	5	1	64	274.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	3.55	-9.88	2	5	0	59	273.336	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	4.85	-104.25	4	5	2	65	275.352	4	↓ MOL2 SDF SMILES Flexibase

36874090

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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)	1.89	4.54	-37.59	3	5	1	64	274.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	3.18	-9.35	2	5	0	59	273.336	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	4.96	-103.93	4	5	2	65	275.352	4	↓ MOL2 SDF SMILES Flexibase

36874093

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32628160

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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)	3.05	7.61	-36.71	3	3	1	45	256.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	6.53	-6.35	2	3	0	41	255.365	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	8.03	-107.94	4	3	2	47	257.381	2	↓ MOL2 SDF SMILES Flexibase

36874094

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32628160

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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)	3.05	7.71	-36.49	3	3	1	45	256.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	6.16	-6.13	2	3	0	41	255.365	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	8.14	-107.87	4	3	2	47	257.381	2	↓ MOL2 SDF SMILES Flexibase

36874095

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32628160

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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)	3.15	8.45	-36.81	3	3	1	45	270.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.28	-6.88	2	3	0	41	269.392	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	8.86	-107.42	4	3	2	47	271.408	4	↓ MOL2 SDF SMILES Flexibase

36874096

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32628160

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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)	3.15	8.55	-36.47	3	3	1	45	270.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	6.91	-6.76	2	3	0	41	269.392	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	8.97	-107.32	4	3	2	47	271.408	4	↓ MOL2 SDF SMILES Flexibase

36874097

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32628160

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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)	1.91	5.06	-38.89	3	4	1	55	244.318	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	3.88	-8.01	2	4	0	50	243.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	5.47	-110.35	4	4	2	56	245.326	3	↓ MOL2 SDF SMILES Flexibase

36874098

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32628160

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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)	1.91	5.16	-38.53	3	4	1	55	244.318	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	3.51	-7.9	2	4	0	50	243.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	5.59	-110.19	4	4	2	56	245.326	3	↓ MOL2 SDF SMILES Flexibase

36874103

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32628160

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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)	2.67	6.77	-36.77	3	3	1	45	242.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	6.41	-6.57	2	3	0	41	241.338	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	7.18	-107.27	4	3	2	47	243.354	2	↓ MOL2 SDF SMILES Flexibase

36874104

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32628160

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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)	2.67	6.87	-36.41	3	3	1	45	242.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	6.04	-6.37	2	3	0	41	241.338	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	7.3	-107.3	4	3	2	47	243.354	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 119500
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 = 119500 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=119500&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": "119500"        

    });
</script>

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