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ZINC Item

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36876513

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)	3.25	7.43	-39.78	3	3	1	45	296.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.4	-7.36	2	3	0	41	295.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	7.92	-117.57	4	3	2	47	297.324	3	↓ MOL2 SDF SMILES Flexibase

36876514

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)	3.25	7.43	-39.78	3	3	1	45	296.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.04	-7.14	2	3	0	41	295.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	7.92	-117.63	4	3	2	47	297.324	3	↓ MOL2 SDF SMILES Flexibase

36876523

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)	3.87	8.35	-36.09	3	3	1	45	270.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	7.32	-7.23	2	3	0	41	269.392	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	8.84	-109.03	4	3	2	47	271.408	3	↓ MOL2 SDF SMILES Flexibase

36876524

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)	3.87	8.35	-36.11	3	3	1	45	270.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.95	-6.91	2	3	0	41	269.392	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	8.83	-109.02	4	3	2	47	271.408	3	↓ MOL2 SDF SMILES Flexibase

36876525

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)	3.18	7.65	-36.45	3	3	1	45	256.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.62	-7.86	2	3	0	41	255.365	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	8.14	-109.04	4	3	2	47	257.381	2	↓ MOL2 SDF SMILES Flexibase

36876526

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)	3.18	7.65	-36.42	3	3	1	45	256.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.26	-7.52	2	3	0	41	255.365	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	8.14	-109.02	4	3	2	47	257.381	2	↓ MOL2 SDF SMILES Flexibase

36876531

Analogs

40423646
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)	3.64	7.4	-39.2	3	3	1	45	297.209	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.37	-5.93	2	3	0	41	296.201	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	7.88	-117.72	4	3	2	47	298.217	2	↓ MOL2 SDF SMILES Flexibase

36876532

Analogs

40423646
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)	3.64	7.4	-39.2	3	3	1	45	297.209	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6	-5.76	2	3	0	41	296.201	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	7.88	-117.66	4	3	2	47	298.217	2	↓ MOL2 SDF SMILES Flexibase

36876533

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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)	2.97	6.01	-39.65	3	4	1	55	294.325	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	4.96	-9.25	2	4	0	50	293.317	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	6.45	-113.49	4	4	2	56	295.333	4	↓ MOL2 SDF SMILES Flexibase

36876534

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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)	2.97	6.01	-39.62	3	4	1	55	294.325	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	4.59	-8.96	2	4	0	50	293.317	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	6.45	-113.53	4	4	2	56	295.333	4	↓ MOL2 SDF SMILES Flexibase

36876535

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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)	2.94	6.02	-40.59	3	4	1	55	294.325	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	4.98	-10.96	2	4	0	50	293.317	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	6.51	-114.72	4	4	2	56	295.333	4	↓ MOL2 SDF SMILES Flexibase

36876536

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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)	2.94	6.02	-40.58	3	4	1	55	294.325	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	4.61	-10.64	2	4	0	50	293.317	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	6.5	-114.68	4	4	2	56	295.333	4	↓ MOL2 SDF SMILES Flexibase

36876537

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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)	2.50	5.8	-40.7	3	4	1	55	276.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	4.77	-8.43	2	4	0	50	275.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.25	-117.04	4	4	2	56	277.343	3	↓ MOL2 SDF SMILES Flexibase

36876538

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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)	2.50	5.8	-40.71	3	4	1	55	276.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	4.4	-8.22	2	4	0	50	275.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.25	-117.01	4	4	2	56	277.343	3	↓ MOL2 SDF SMILES Flexibase

36876541

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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)	2.27	7.37	-38.84	3	6	1	91	273.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	6.28	-13.98	2	6	0	87	272.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	7.87	-112.24	4	6	2	92	274.324	3	↓ MOL2 SDF SMILES Flexibase

36876542

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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)	2.27	7.37	-37.22	3	6	1	91	273.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	5.91	-13.79	2	6	0	87	272.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	7.87	-110.64	4	6	2	92	274.324	3	↓ MOL2 SDF SMILES Flexibase

36876543

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)	3.27	7.87	-36.22	3	3	1	45	256.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	6.84	-7.39	2	3	0	41	255.365	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	8.37	-108.9	4	3	2	47	257.381	3	↓ MOL2 SDF SMILES Flexibase

36876544

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)	3.27	7.87	-36.22	3	3	1	45	256.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	6.47	-7.07	2	3	0	41	255.365	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	8.36	-108.94	4	3	2	47	257.381	3	↓ MOL2 SDF SMILES Flexibase

36876549

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)	2.31	7.15	-45.63	3	6	1	91	273.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6.12	-10.19	2	6	0	87	272.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	7.63	-128.23	4	6	2	92	274.324	3	↓ MOL2 SDF SMILES Flexibase

36876550

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)	2.31	7.15	-45.66	3	6	1	91	273.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.75	-9.98	2	6	0	87	272.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	7.63	-128.27	4	6	2	92	274.324	3	↓ MOL2 SDF SMILES Flexibase

36876551

Analogs

42877927
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)	3.03	6.95	-38.22	3	3	1	45	262.764	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	5.91	-6.91	2	3	0	41	261.756	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	7.44	-114.13	4	3	2	47	263.772	2	↓ MOL2 SDF SMILES Flexibase

36876552

Analogs

42877927
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)	3.03	6.95	-38.18	3	3	1	45	262.764	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	5.54	-6.61	2	3	0	41	261.756	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	7.43	-114.15	4	3	2	47	263.772	2	↓ MOL2 SDF SMILES Flexibase

36876553

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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)	2.59	6.49	-35.76	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	5.59	-9.24	2	3	0	41	263.291	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.98	-102.62	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36876554

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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)	2.59	6.49	-35.79	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	5.22	-8.9	2	3	0	41	263.291	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.98	-102.72	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36876555

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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)	3.20	7.58	-35.15	3	3	1	45	296.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	7.18	-10.59	2	3	0	41	295.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	8.07	-105.92	4	3	2	47	297.324	3	↓ MOL2 SDF SMILES Flexibase

36876556

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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)	3.20	7.58	-34.1	3	3	1	45	296.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.81	-10.11	2	3	0	41	295.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	8.06	-104.69	4	3	2	47	297.324	3	↓ MOL2 SDF SMILES Flexibase

36876559

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)	2.47	6.4	-38	3	3	1	45	246.309	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	5.62	-10.99	2	3	0	41	245.301	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	6.89	-106.56	4	3	2	47	247.317	2	↓ MOL2 SDF SMILES Flexibase

36876560

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)	2.47	6.4	-37.31	3	3	1	45	246.309	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	5.25	-10.59	2	3	0	41	245.301	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	6.89	-105.81	4	3	2	47	247.317	2	↓ MOL2 SDF SMILES Flexibase

36876563

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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)	2.76	6.78	-36.11	3	3	1	45	242.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	6.55	-6.73	2	3	0	41	241.338	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	7.26	-108.66	4	3	2	47	243.354	2	↓ MOL2 SDF SMILES Flexibase

36876564

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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)	2.76	6.78	-36.06	3	3	1	45	242.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	6.18	-6.4	2	3	0	41	241.338	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	7.26	-108.74	4	3	2	47	243.354	2	↓ MOL2 SDF SMILES Flexibase

36876565

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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)	2.61	6.55	-41.02	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.51	-6.91	2	3	0	41	263.291	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	7.04	-120.19	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36876566

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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)	2.61	6.55	-40.98	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.14	-6.77	2	3	0	41	263.291	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	7.04	-120.17	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36876567

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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)	2.61	6.62	-36.36	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.43	-4.99	2	3	0	41	263.291	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	7.11	-111.26	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36876568

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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)	2.61	6.62	-37	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.06	-4.87	2	3	0	41	263.291	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	7.11	-112.05	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36876569

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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)	2.79	6.48	-36.84	3	4	1	55	272.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.76	-9.64	2	4	0	50	271.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	6.97	-105.01	4	4	2	56	273.38	3	↓ MOL2 SDF SMILES Flexibase

36876570

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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)	2.79	6.48	-36.37	3	4	1	55	272.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.39	-9.12	2	4	0	50	271.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	6.97	-104.56	4	4	2	56	273.38	3	↓ MOL2 SDF SMILES Flexibase

36876571

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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)	3.29	7.45	-37.92	3	4	1	55	286.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	6.42	-7.82	2	4	0	50	285.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	7.9	-111.7	4	4	2	56	287.407	5	↓ MOL2 SDF SMILES Flexibase

36876572

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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)	3.29	7.45	-37.9	3	4	1	55	286.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	6.05	-7.55	2	4	0	50	285.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	7.9	-111.67	4	4	2	56	287.407	5	↓ MOL2 SDF SMILES Flexibase

36876573

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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)	3.64	7.58	-35.56	3	3	1	45	297.209	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.79	-7.85	2	3	0	41	296.201	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	8.07	-110.19	4	3	2	47	298.217	2	↓ MOL2 SDF SMILES Flexibase

36876574

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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)	3.64	7.58	-36.13	3	3	1	45	297.209	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.42	-7.5	2	3	0	41	296.201	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	8.07	-111.01	4	3	2	47	298.217	2	↓ MOL2 SDF SMILES Flexibase

36876575

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.76	-45.06	3	6	1	91	287.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	6.72	-14.37	2	6	0	87	286.335	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.25	-122.69	4	6	2	92	288.351	3	↓ MOL2 SDF SMILES Flexibase

36876576

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.76	-45.04	3	6	1	91	287.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	6.35	-14	2	6	0	87	286.335	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.24	-122.7	4	6	2	92	288.351	3	↓ MOL2 SDF SMILES Flexibase

36876583

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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)	4.06	8.75	-36.14	3	3	1	45	284.427	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	7.72	-7.17	2	3	0	41	283.419	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	9.23	-109.02	4	3	2	47	285.435	3	↓ MOL2 SDF SMILES Flexibase

36876584

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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)	4.06	8.75	-36.16	3	3	1	45	284.427	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	7.35	-6.88	2	3	0	41	283.419	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	9.23	-109.01	4	3	2	47	285.435	3	↓ MOL2 SDF SMILES Flexibase

36876585

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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)	2.40	5.11	-37.28	3	5	1	64	288.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.36	-9.95	2	5	0	59	287.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	5.6	-105.58	4	5	2	65	289.379	4	↓ MOL2 SDF SMILES Flexibase

36876586

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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)	2.40	5.11	-37.09	3	5	1	64	288.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.99	-9.54	2	5	0	59	287.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	5.6	-105.48	4	5	2	65	289.379	4	↓ MOL2 SDF SMILES Flexibase

36876589

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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	8.28	-36.07	3	3	1	45	270.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	7.35	-6.61	2	3	0	41	269.392	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.78	-109.51	4	3	2	47	271.408	2	↓ MOL2 SDF SMILES Flexibase

36876590

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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	8.28	-36.23	3	3	1	45	270.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.98	-6.29	2	3	0	41	269.392	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.77	-109.57	4	3	2	47	271.408	2	↓ MOL2 SDF SMILES Flexibase

36876591

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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)	3.66	9.12	-36.02	3	3	1	45	284.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	8.08	-7.06	2	3	0	41	283.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	9.61	-108.96	4	3	2	47	285.435	4	↓ MOL2 SDF SMILES Flexibase

36876592

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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)	3.66	9.12	-36.06	3	3	1	45	284.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.71	-6.8	2	3	0	41	283.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	9.6	-108.97	4	3	2	47	285.435	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 121181
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 = 121181 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=121181&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": "121181"        

    });
</script>

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