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ZINC Item

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62772410

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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)	0.06	3.96	-38.34	2	3	1	34	166.248	1	↓ MOL2 SDF SMILES Flexibase

62772411

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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)	0.06	3.96	-38.45	2	3	1	34	166.248	1	↓ MOL2 SDF SMILES Flexibase

62772412

Analogs

43467638
43467640
43467641
43467643
43467659

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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)	0.94	5.58	-38.1	2	3	1	34	194.302	3	↓ MOL2 SDF SMILES Flexibase

62772413

Analogs

43467659
43467663
43467682
43467686
43467694

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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)	0.94	5.58	-38.04	2	3	1	34	194.302	3	↓ MOL2 SDF SMILES Flexibase

62772414

Analogs

43469984
43469986
43470000
43470001
43470005

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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)	0.44	4.82	-38.14	2	3	1	34	180.275	2	↓ MOL2 SDF SMILES Flexibase

62772415

Analogs

43469984
43469986
43470000
43470001
43470005

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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)	0.44	4.82	-38.08	2	3	1	34	180.275	2	↓ MOL2 SDF SMILES Flexibase

69796678

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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)	0.86	3.47	-38.28	2	4	1	38	223.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	5.38	-99.46	3	4	2	39	224.352	3	↓ MOL2 SDF SMILES Flexibase

69796680

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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)	0.86	3.31	-41.58	2	4	1	38	223.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	5.55	-97.98	3	4	2	39	224.352	3	↓ MOL2 SDF SMILES Flexibase

69796730

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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)	0.26	2.36	-43.15	3	4	1	49	223.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	4.17	-103.6	4	4	2	50	224.352	3	↓ MOL2 SDF SMILES Flexibase

69796732

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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)	0.26	2.21	-46.23	3	4	1	49	223.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	4.34	-102.11	4	4	2	50	224.352	3	↓ MOL2 SDF SMILES Flexibase

69798618

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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	3.97	-37.61	3	4	1	49	223.344	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	3.83	-5.97	2	4	0	47	222.336	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.01	4.72	-110.7	4	4	2	50	224.352	1	↓ MOL2 SDF SMILES Flexibase

69798620

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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	-43.57	3	4	1	49	223.344	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	2.16	-6.17	2	4	0	47	222.336	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.01	4.15	-107.37	4	4	2	50	224.352	1	↓ MOL2 SDF SMILES Flexibase

69798622

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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	3.04	-43.2	3	4	1	49	223.344	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	2.72	-4.99	2	4	0	47	222.336	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.01	4.13	-107.25	4	4	2	50	224.352	1	↓ MOL2 SDF SMILES Flexibase

69798625

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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	4.02	-40.38	3	4	1	49	223.344	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	3.39	-4.7	2	4	0	47	222.336	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.01	4.65	-106.34	4	4	2	50	224.352	1	↓ MOL2 SDF SMILES Flexibase

69798733

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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)	-0.43	1.46	-37.57	3	4	1	49	195.29	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	1.26	-4.9	2	4	0	47	194.282	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.43	3.47	-109.09	4	4	2	50	196.298	1	↓ MOL2 SDF SMILES Flexibase

69798734

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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)	-0.43	0.88	-43.65	3	4	1	49	195.29	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	0.59	-5.3	2	4	0	47	194.282	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.43	2.83	-34.99	3	4	1	48	195.29	1	↓ MOL2 SDF SMILES Flexibase

69798736

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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)	-0.43	0.88	-43.9	3	4	1	49	195.29	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	0.56	-4.53	2	4	0	47	194.282	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.43	3.12	-108.36	4	4	2	50	196.298	1	↓ MOL2 SDF SMILES Flexibase

69798737

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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)	-0.43	1.46	-37.45	3	4	1	49	195.29	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	0.79	-4.63	2	4	0	47	194.282	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.43	3.47	-108.96	4	4	2	50	196.298	1	↓ MOL2 SDF SMILES Flexibase

69799373

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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)	-0.06	2.22	-37.69	3	4	1	49	209.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	1.57	-4.38	2	4	0	47	208.309	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.06	4.12	-108.35	4	4	2	50	210.325	2	↓ MOL2 SDF SMILES Flexibase

69799375

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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)	-0.06	1.65	-43.67	3	4	1	49	209.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	1.37	-5.09	2	4	0	47	208.309	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.06	3.78	-108.16	4	4	2	50	210.325	2	↓ MOL2 SDF SMILES Flexibase

69799424

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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)	0.45	2.98	-37.9	3	4	1	49	223.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	2.32	-4.24	2	4	0	47	222.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	4.5	-30.67	3	4	1	48	223.344	3	↓ MOL2 SDF SMILES Flexibase

69799426

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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)	0.45	2.4	-43.72	3	4	1	49	223.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	2.12	-4.93	2	4	0	47	222.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	4.21	-33.86	3	4	1	48	223.344	3	↓ MOL2 SDF SMILES Flexibase

69799492

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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)	0.24	2.59	-37.69	3	4	1	49	223.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	1.92	-4.11	2	4	0	47	222.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	4.37	-107.67	4	4	2	50	224.352	2	↓ MOL2 SDF SMILES Flexibase

69799494

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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)	0.24	2	-43.1	3	4	1	49	223.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	1.73	-4.95	2	4	0	47	222.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	4.06	-106.73	4	4	2	50	224.352	2	↓ MOL2 SDF SMILES Flexibase

69940881

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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	6.85	-39.41	2	3	1	34	222.356	4	↓ MOL2 SDF SMILES Flexibase

69940882

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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	6.59	-38.93	2	3	1	34	222.356	4	↓ MOL2 SDF SMILES Flexibase

69940884

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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	6.59	-38.96	2	3	1	34	222.356	4	↓ MOL2 SDF SMILES Flexibase

69940885

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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	6.85	-39.39	2	3	1	34	222.356	4	↓ MOL2 SDF SMILES Flexibase

69940887

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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)	1.36	6.1	-39.6	2	3	1	34	208.329	3	↓ MOL2 SDF SMILES Flexibase

69940888

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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)	1.36	5.84	-39.06	2	3	1	34	208.329	3	↓ MOL2 SDF SMILES Flexibase

69940889

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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)	1.36	5.83	-38.97	2	3	1	34	208.329	3	↓ MOL2 SDF SMILES Flexibase

69940890

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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)	1.36	6.09	-39.42	2	3	1	34	208.329	3	↓ MOL2 SDF SMILES Flexibase

69941150

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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)	0.99	5.24	-39.7	2	3	1	34	194.302	2	↓ MOL2 SDF SMILES Flexibase

69941151

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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)	0.99	4.97	-39.25	2	3	1	34	194.302	2	↓ MOL2 SDF SMILES Flexibase

69941152

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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)	0.99	4.97	-39.29	2	3	1	34	194.302	2	↓ MOL2 SDF SMILES Flexibase

69941153

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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)	0.99	5.23	-39.73	2	3	1	34	194.302	2	↓ MOL2 SDF SMILES Flexibase

70297347

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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)	0.39	4.77	-37.9	3	4	1	49	237.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	4.12	-4.87	2	4	0	47	236.363	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	5.59	-106.13	4	4	2	50	238.379	2	↓ MOL2 SDF SMILES Flexibase

70297348

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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	3.83	-43.17	3	4	1	49	237.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	3.58	-6.03	2	4	0	47	236.363	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	4.84	-106.31	4	4	2	50	238.379	2	↓ MOL2 SDF SMILES Flexibase

70297525

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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)	0.89	5.52	-38.16	3	4	1	49	251.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	4.86	-4.84	2	4	0	47	250.39	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.89	6.33	-107.75	4	4	2	50	252.406	3	↓ MOL2 SDF SMILES Flexibase

70297526

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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)	0.89	4.57	-43.35	3	4	1	49	251.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	4.32	-5.93	2	4	0	47	250.39	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.89	5.58	-107.76	4	4	2	50	252.406	3	↓ MOL2 SDF SMILES Flexibase

70297731

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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)	0.68	4.96	-37.8	3	4	1	49	251.398	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	4.81	-5.58	2	4	0	47	250.39	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	5.5	-109.01	4	4	2	50	252.406	2	↓ MOL2 SDF SMILES Flexibase

70297732

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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)	0.68	3.59	-43.55	3	4	1	49	251.398	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	3.35	-5.77	2	4	0	47	250.39	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	5.05	-105.62	4	4	2	50	252.406	2	↓ MOL2 SDF SMILES Flexibase

70297733

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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)	0.68	4.04	-43.31	3	4	1	49	251.398	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	3.72	-4.64	2	4	0	47	250.39	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	4.69	-31.75	3	4	1	48	251.398	2	↓ MOL2 SDF SMILES Flexibase

70297734

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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)	0.68	5.06	-40.7	3	4	1	49	251.398	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	4.46	-4.26	2	4	0	47	250.39	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	5.51	-104.43	4	4	2	50	252.406	2	↓ MOL2 SDF SMILES Flexibase

70298325

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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)	1.20	4.57	-38.36	3	4	1	49	265.425	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	4.45	-5.01	2	4	0	47	264.417	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	5.36	-104.05	4	4	2	50	266.433	2	↓ MOL2 SDF SMILES Flexibase

70298326

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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)	1.20	2.62	-43.34	3	4	1	49	265.425	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	2.33	-5.22	2	4	0	47	264.417	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.47	-104.87	4	4	2	50	266.433	2	↓ MOL2 SDF SMILES Flexibase

70298327

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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)	1.20	3.46	-42.93	3	4	1	49	265.425	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.14	-3.96	2	4	0	47	264.417	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.47	-105.12	4	4	2	50	266.433	2	↓ MOL2 SDF SMILES Flexibase

70298328

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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)	1.20	4.65	-42.03	3	4	1	49	265.425	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	4.24	-4.14	2	4	0	47	264.417	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	5.27	-103.37	4	4	2	50	266.433	2	↓ MOL2 SDF SMILES Flexibase

70298415

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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)	0.75	2.49	-38.05	3	4	1	49	237.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	1.85	-3.84	2	4	0	47	236.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	4.25	-107.14	4	4	2	50	238.379	2	↓ MOL2 SDF SMILES Flexibase

70298416

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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)	0.75	1.83	-42.46	3	4	1	49	237.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	1.54	-4.42	2	4	0	47	236.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	3.81	-105.71	4	4	2	50	238.379	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 269707
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 = 269707 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=269707&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": "269707"        

    });
</script>

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