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53663279

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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)	0.29	2.66	-43.53	3	3	1	44	184.288	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.29	2.95	-92.65	4	3	2	45	185.296	2	↓ MOL2 SDF SMILES Flexibase

53663282

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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)	0.29	2.66	-43.52	3	3	1	44	184.288	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.29	2.95	-92.66	4	3	2	45	185.296	2	↓ MOL2 SDF SMILES Flexibase

53663285

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.51	3.05	-50.78	3	3	1	44	198.315	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	3.5	-91.96	4	3	2	45	199.323	2	↓ MOL2 SDF SMILES Flexibase

53663288

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.51	3.05	-50.79	3	3	1	44	198.315	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	3.51	-91.97	4	3	2	45	199.323	2	↓ MOL2 SDF SMILES Flexibase

54861268

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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)	2.39	5.94	-8.58	0	3	0	33	210.302	3	↓ MOL2 SDF SMILES Flexibase

54861270

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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)	2.39	5.93	-8.6	0	3	0	33	210.302	3	↓ MOL2 SDF SMILES Flexibase

54861284

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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	6.61	-9.87	0	3	0	33	224.329	3	↓ MOL2 SDF SMILES Flexibase

54861286

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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	6.6	-9.87	0	3	0	33	224.329	3	↓ MOL2 SDF SMILES Flexibase

54861289

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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	7.27	-8.49	0	3	0	33	238.356	3	↓ MOL2 SDF SMILES Flexibase

54861291

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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	7.25	-8.5	0	3	0	33	238.356	3	↓ MOL2 SDF SMILES Flexibase

54861293

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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)	1.86	5.3	-8.54	0	3	0	33	196.275	2	↓ MOL2 SDF SMILES Flexibase

54861295

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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)	1.86	5.31	-8.52	0	3	0	33	196.275	2	↓ MOL2 SDF SMILES Flexibase

54861308

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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)	1.97	6.01	-9.98	0	3	0	33	210.302	2	↓ MOL2 SDF SMILES Flexibase

54861309

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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)	1.97	6.02	-9.93	0	3	0	33	210.302	2	↓ MOL2 SDF SMILES Flexibase

54861311

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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)	2.19	6.63	-8.34	0	3	0	33	224.329	2	↓ MOL2 SDF SMILES Flexibase

54861312

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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)	2.19	6.64	-8.3	0	3	0	33	224.329	2	↓ MOL2 SDF SMILES Flexibase

54861446

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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)	1.63	5.29	-10.1	0	3	0	33	196.275	2	↓ MOL2 SDF SMILES Flexibase

54862623

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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	-8.2	0	3	0	33	196.275	2	↓ MOL2 SDF SMILES Flexibase

54862625

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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	5.12	-8.46	0	3	0	33	196.275	2	↓ MOL2 SDF SMILES Flexibase

54862639

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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	5.8	-9.49	0	3	0	33	210.302	2	↓ MOL2 SDF SMILES Flexibase

54862640

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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	5.8	-9.61	0	3	0	33	210.302	2	↓ MOL2 SDF SMILES Flexibase

54862642

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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)	2.33	6.45	-8.07	0	3	0	33	224.329	2	↓ MOL2 SDF SMILES Flexibase

54862644

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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)	2.33	6.45	-8.25	0	3	0	33	224.329	2	↓ MOL2 SDF SMILES Flexibase

54863861

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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)	0.69	5.4	-43.87	3	3	1	44	240.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.06	-6.78	2	3	0	42	239.388	3	↓ MOL2 SDF SMILES Flexibase

54863863

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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)	0.69	5.4	-43.74	3	3	1	44	240.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.06	-6.81	2	3	0	42	239.388	3	↓ MOL2 SDF SMILES Flexibase

54863869

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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	4.23	-44.85	3	3	1	44	212.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	3.83	-6.33	2	3	0	42	211.334	3	↓ MOL2 SDF SMILES Flexibase

54863871

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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	4.23	-44.9	3	3	1	44	212.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	3.83	-6.33	2	3	0	42	211.334	3	↓ MOL2 SDF SMILES Flexibase

54863880

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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)	0.47	4.9	-43.43	3	3	1	44	226.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	4.57	-5.98	2	3	0	42	225.361	3	↓ MOL2 SDF SMILES Flexibase

54863882

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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)	0.47	4.9	-43.45	3	3	1	44	226.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	4.57	-5.93	2	3	0	42	225.361	3	↓ MOL2 SDF SMILES Flexibase

54863884

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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)	0.15	4.78	-43.78	3	3	1	44	226.369	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.15	4.45	-6.61	2	3	0	42	225.361	2	↓ MOL2 SDF SMILES Flexibase

54863886

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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)	0.15	4.8	-43.77	3	3	1	44	226.369	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.15	4.47	-6.59	2	3	0	42	225.361	2	↓ MOL2 SDF SMILES Flexibase

54863893

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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)	1.25	3.6	-44.95	3	3	1	44	198.315	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	3.2	-6.27	2	3	0	42	197.307	2	↓ MOL2 SDF SMILES Flexibase

54863895

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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)	1.25	3.62	-44.94	3	3	1	44	198.315	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	3.22	-6.19	2	3	0	42	197.307	2	↓ MOL2 SDF SMILES Flexibase

54863904

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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)	-0.07	4.27	-43.51	3	3	1	44	212.342	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.07	3.94	-6.18	2	3	0	42	211.334	2	↓ MOL2 SDF SMILES Flexibase

54863906

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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)	-0.07	4.29	-43.51	3	3	1	44	212.342	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.07	3.96	-6.13	2	3	0	42	211.334	2	↓ MOL2 SDF SMILES Flexibase

54896448

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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)	0.30	4.6	-44.22	3	3	1	44	226.369	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	4.27	-5.6	2	3	0	42	225.361	2	↓ MOL2 SDF SMILES Flexibase

54896452

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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)	0.30	4.6	-44.54	3	3	1	44	226.369	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	4.26	-5.81	2	3	0	42	225.361	2	↓ MOL2 SDF SMILES Flexibase

54896459

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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)	1.40	3.43	-45.29	3	3	1	44	198.315	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	3.02	-6.05	2	3	0	42	197.307	2	↓ MOL2 SDF SMILES Flexibase

54896461

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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)	1.40	3.43	-45.53	3	3	1	44	198.315	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	3.02	-6.23	2	3	0	42	197.307	2	↓ MOL2 SDF SMILES Flexibase

54896475

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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)	0.08	4.1	-43.85	3	3	1	44	212.342	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	3.77	-6	2	3	0	42	211.334	2	↓ MOL2 SDF SMILES Flexibase

54896478

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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)	0.08	4.09	-43.97	3	3	1	44	212.342	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	3.77	-6.2	2	3	0	42	211.334	2	↓ MOL2 SDF SMILES Flexibase

54898873

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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)	2.94	7.09	-38.59	2	3	1	33	254.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	5.84	-6.53	1	3	0	28	253.415	4	↓ MOL2 SDF SMILES Flexibase

54898875

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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)	2.94	7.09	-38.45	2	3	1	33	254.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	5.84	-6.56	1	3	0	28	253.415	4	↓ MOL2 SDF SMILES Flexibase

54898877

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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)	3.32	7.95	-37.13	2	3	1	33	268.45	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	6.76	-6.33	1	3	0	28	267.442	5	↓ MOL2 SDF SMILES Flexibase

54898880

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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)	3.32	7.94	-37.11	2	3	1	33	268.45	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	6.76	-6.35	1	3	0	28	267.442	5	↓ MOL2 SDF SMILES Flexibase

54898882

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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)	3.82	8.73	-37.7	2	3	1	33	282.477	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	7.54	-6.2	1	3	0	28	281.469	6	↓ MOL2 SDF SMILES Flexibase

54898884

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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)	3.82	8.75	-37.46	2	3	1	33	282.477	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	7.53	-5.35	1	3	0	28	281.469	6	↓ MOL2 SDF SMILES Flexibase

54898899

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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)	2.16	6.11	-39.32	2	3	1	33	226.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	4.66	-5.8	1	3	0	28	225.361	4	↓ MOL2 SDF SMILES Flexibase

54898900

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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)	2.16	6.1	-39.4	2	3	1	33	226.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	4.66	-5.77	1	3	0	28	225.361	4	↓ MOL2 SDF SMILES Flexibase

54898904

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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)	2.54	6.97	-38.43	2	3	1	33	240.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	5.59	-5.64	1	3	0	28	239.388	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 109068
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 = 109068 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=109068&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": "109068"        

    });
</script>

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