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ZINC Item

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44827027

Analogs

57614510
57614618
58295304
44698217

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.42	8.37	-9.88	0	4	0	57	288.391	8	↓ MOL2 SDF SMILES Flexibase

44827030

Analogs

44698217

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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)	1.72	6.88	-12.09	0	4	0	57	232.283	5	↓ MOL2 SDF SMILES Flexibase

44827033

Analogs

44698217

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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)	1.72	6.89	-8.69	0	4	0	57	232.283	5	↓ MOL2 SDF SMILES Flexibase

44827036

Analogs

57614510
57614513
44698217

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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)	2.28	7.66	-12.03	0	4	0	57	246.31	6	↓ MOL2 SDF SMILES Flexibase

44827039

Analogs

57614510
57614513
44698217

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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)	2.28	7.66	-8.6	0	4	0	57	246.31	6	↓ MOL2 SDF SMILES Flexibase

44827042

Analogs

44698217

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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)	2.72	7.36	-11.75	0	4	0	57	246.31	5	↓ MOL2 SDF SMILES Flexibase

44827046

Analogs

44698217

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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)	2.72	7.39	-8.44	0	4	0	57	246.31	5	↓ MOL2 SDF SMILES Flexibase

44827049

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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)	1.22	6.15	-14.81	0	4	0	57	218.256	4	↓ MOL2 SDF SMILES Flexibase

44827052

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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)	1.22	6.09	-14.74	0	4	0	57	218.256	4	↓ MOL2 SDF SMILES Flexibase

62035992

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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)	1.11	6.71	-106.11	3	4	2	43	254.374	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	4.68	-33.5	2	4	1	42	253.366	9	↓ MOL2 SDF SMILES Flexibase

62036041

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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)	1.42	6.72	-90.04	3	4	2	43	254.374	9	↓ MOL2 SDF SMILES Flexibase

62036088

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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)	1.33	7.39	-91.97	3	4	2	43	268.401	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	5.04	-36.73	2	4	1	42	267.393	9	↓ MOL2 SDF SMILES Flexibase

62036261

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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)	1.79	7.33	-89.8	3	4	2	43	268.401	9	↓ MOL2 SDF SMILES Flexibase

36097767

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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	6.35	-34.09	2	4	1	47	268.377	8	↓ MOL2 SDF SMILES Flexibase

36097769

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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	6.12	-35.06	2	4	1	47	268.377	8	↓ MOL2 SDF SMILES Flexibase

36097775

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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)	2.05	7.09	-33.92	2	4	1	47	282.404	9	↓ MOL2 SDF SMILES Flexibase

36097777

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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)	2.05	6.87	-34.92	2	4	1	47	282.404	9	↓ MOL2 SDF SMILES Flexibase

36097786

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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	6.73	-33.92	2	4	1	47	282.404	8	↓ MOL2 SDF SMILES Flexibase

36097788

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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	6.51	-34.95	2	4	1	47	282.404	8	↓ MOL2 SDF SMILES Flexibase

36097790

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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)	1.57	6.17	-34.69	2	4	1	47	266.361	9	↓ MOL2 SDF SMILES Flexibase

36097792

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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)	1.57	5.95	-35.72	2	4	1	47	266.361	9	↓ MOL2 SDF SMILES Flexibase

53342789

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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)	0.78	3.56	-39.28	2	4	1	42	239.339	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	4.62	-32.17	2	4	1	39	239.339	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	5.97	-113.14	3	4	2	43	240.347	9	↓ MOL2 SDF SMILES Flexibase

53445897

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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)	2.24	5.95	-40.52	2	3	1	33	237.367	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	7.01	-32.03	2	3	1	30	237.367	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	8.37	-116.52	3	3	2	34	238.375	9	↓ MOL2 SDF SMILES Flexibase

53445899

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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)	1.46	4.11	-37.61	2	4	1	42	253.366	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.3	-33.36	2	4	1	39	253.366	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	6.52	-103.54	3	4	2	43	254.374	9	↓ MOL2 SDF SMILES Flexibase

53445901

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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)	1.46	4.15	-38.08	2	4	1	42	253.366	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.34	-33	2	4	1	39	253.366	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	6.56	-112.6	3	4	2	43	254.374	9	↓ MOL2 SDF SMILES Flexibase

53445917

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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)	2.92	6.47	-38.41	2	3	1	33	251.394	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.45	-2.9	1	3	0	28	250.386	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.9	-105.07	3	3	2	34	252.402	9	↓ MOL2 SDF SMILES Flexibase

53445918

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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)	2.92	6.47	-38.44	2	3	1	33	251.394	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.28	-3.05	1	3	0	28	250.386	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.9	-105.25	3	3	2	34	252.402	9	↓ MOL2 SDF SMILES Flexibase

53445920

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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)	2.45	6.45	-41.16	2	3	1	33	251.394	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	5.12	-3.12	1	3	0	28	250.386	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	8.87	-118.02	3	3	2	34	252.402	9	↓ MOL2 SDF SMILES Flexibase

53445922

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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)	1.05	4.24	-42.93	2	4	1	42	253.366	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	5.3	-34.36	2	4	1	39	253.366	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	6.66	-119.49	3	4	2	43	254.374	10	↓ MOL2 SDF SMILES Flexibase

53445924

Analogs

42693330
42693331

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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)	2.89	6.32	-37.47	2	3	1	33	251.394	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	5.14	-3.07	1	3	0	28	250.386	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	8.73	-113.21	3	3	2	34	252.402	9	↓ MOL2 SDF SMILES Flexibase

53445941

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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)	1.44	4.98	-39.63	2	3	1	33	221.324	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	6.01	-32.39	2	3	1	30	221.324	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	7.39	-115.28	3	3	2	34	222.332	8	↓ MOL2 SDF SMILES Flexibase

53445964

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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	4.53	-39.39	2	4	1	42	253.366	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	5.59	-31.98	2	4	1	39	253.366	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	6.95	-113.47	3	4	2	43	254.374	10	↓ MOL2 SDF SMILES Flexibase

53445969

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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)	2.72	7.24	-41.51	2	3	1	33	265.421	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	5.9	-3.11	1	3	0	28	264.413	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	9.66	-118.33	3	3	2	34	266.429	10	↓ MOL2 SDF SMILES Flexibase

53445977

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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)	2.77	6.84	-41.67	2	3	1	33	265.421	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.5	-3.04	1	3	0	28	264.413	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	9.25	-119.72	3	3	2	34	266.429	9	↓ MOL2 SDF SMILES Flexibase

53445978

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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)	0.20	3.01	-44.27	2	5	1	64	287.405	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.20	1.95	-56.78	2	5	1	67	287.405	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	4.37	-134.76	3	5	2	68	288.413	9	↓ MOL2 SDF SMILES Flexibase

53445985

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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)	1.70	5.99	-43.67	2	4	1	42	281.42	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	7.05	-33.92	2	4	1	39	281.42	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	8.41	-120.1	3	4	2	43	282.428	12	↓ MOL2 SDF SMILES Flexibase

53445987

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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)	2.22	6.11	-39.7	2	4	1	42	281.42	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	7.17	-31.96	2	4	1	39	281.42	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	8.53	-114.34	3	4	2	43	282.428	12	↓ MOL2 SDF SMILES Flexibase

53445991

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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)	1.72	5.94	-37.58	2	3	1	30	263.283	8	↓ MOL2 SDF SMILES Flexibase

53445993

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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)	2.60	6.09	-38.36	2	3	1	33	251.394	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	5.22	-2.93	1	3	0	28	250.386	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	8.63	-104.65	3	3	2	34	252.402	8	↓ MOL2 SDF SMILES Flexibase

53445995

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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)	2.60	6.26	-37.77	2	3	1	33	251.394	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	5.14	-3.02	1	3	0	28	250.386	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	8.58	-115.35	3	3	2	34	252.402	8	↓ MOL2 SDF SMILES Flexibase

53446003

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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)	1.43	5.21	-42.86	2	4	1	42	267.393	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	6.27	-34.29	2	4	1	39	267.393	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	7.62	-119.53	3	4	2	43	268.401	11	↓ MOL2 SDF SMILES Flexibase

53446005

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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)	3.40	7.77	-39.5	2	3	1	33	279.448	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	6.73	-2.89	1	3	0	28	278.44	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	10.19	-106.98	3	3	2	34	280.456	10	↓ MOL2 SDF SMILES Flexibase

53446007

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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)	3.40	7.77	-39.42	2	3	1	33	279.448	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	6.57	-2.94	1	3	0	28	278.44	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	10.19	-107.14	3	3	2	34	280.456	10	↓ MOL2 SDF SMILES Flexibase

53446009

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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)	0.96	5.95	-34.97	2	3	1	30	219.308	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	7.33	-118.72	3	3	2	34	220.316	7	↓ MOL2 SDF SMILES Flexibase

53446018

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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)	2.74	6.73	-41.02	2	3	1	33	251.394	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	7.79	-32.03	2	3	1	30	251.394	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	9.15	-117.18	3	3	2	34	252.402	10	↓ MOL2 SDF SMILES Flexibase

53446021

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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	7.51	-41.17	2	3	1	33	265.421	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.18	-3.13	1	3	0	28	264.413	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	9.93	-117.48	3	3	2	34	266.429	11	↓ MOL2 SDF SMILES Flexibase

53446022

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.93	8.04	-39.21	2	3	1	33	279.448	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	7.01	-2.89	1	3	0	28	278.44	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	10.46	-106.49	3	3	2	34	280.456	11	↓ MOL2 SDF SMILES Flexibase

53446024

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.93	8.08	-39.04	2	3	1	33	279.448	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	6.9	-2.98	1	3	0	28	278.44	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	10.49	-116.87	3	3	2	34	280.456	11	↓ MOL2 SDF SMILES Flexibase

53446027

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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)	2.84	5.84	-37.01	2	3	1	33	251.394	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	4.67	-3.02	1	3	0	28	250.386	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	8.25	-112.98	3	3	2	34	252.402	8	↓ MOL2 SDF SMILES Flexibase

53446028

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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)	1.79	5.95	-42.77	2	4	1	42	281.42	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	8.37	-119.67	3	4	2	43	282.428	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	7.01	-34.19	2	4	1	39	281.42	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10807
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 = 10807 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10807&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": "10807"        

    });
</script>

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