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68897989

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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)	0.71	4.6	-32.56	2	3	1	37	183.275	4	↓ MOL2 SDF SMILES Flexibase

68897993

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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)	0.71	4.77	-41.42	2	3	1	37	183.275	4	↓ MOL2 SDF SMILES Flexibase

68897998

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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)	1.08	5.42	-31.82	2	3	1	37	197.302	5	↓ MOL2 SDF SMILES Flexibase

68898005

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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)	1.08	5.59	-39.11	2	3	1	37	197.302	5	↓ MOL2 SDF SMILES Flexibase

68898010

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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	3.17	-35.11	3	3	1	48	169.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	2.76	-6.64	2	3	0	46	168.24	3	↓ MOL2 SDF SMILES Flexibase

68898015

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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	3.46	-46.66	3	3	1	48	169.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	3.16	-8.36	2	3	0	46	168.24	3	↓ MOL2 SDF SMILES Flexibase

68898017

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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)	1.59	6.17	-32.42	2	3	1	37	211.329	6	↓ MOL2 SDF SMILES Flexibase

68898021

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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)	1.59	6.35	-39.65	2	3	1	37	211.329	6	↓ MOL2 SDF SMILES Flexibase

68900624

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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)	1.18	5.12	-38.95	2	3	1	37	197.302	4	↓ MOL2 SDF SMILES Flexibase

68900628

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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)	1.18	5.14	-38.98	2	3	1	37	197.302	4	↓ MOL2 SDF SMILES Flexibase

68900632

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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)	1.18	5.18	-41.85	2	3	1	37	197.302	4	↓ MOL2 SDF SMILES Flexibase

68900636

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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)	1.18	5.37	-41.11	2	3	1	37	197.302	4	↓ MOL2 SDF SMILES Flexibase

68900639

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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)	1.56	6.03	-31.97	2	3	1	37	211.329	5	↓ MOL2 SDF SMILES Flexibase

68900647

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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)	1.56	6.19	-38.96	2	3	1	37	211.329	5	↓ MOL2 SDF SMILES Flexibase

68900650

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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)	1.56	6.05	-31.75	2	3	1	37	211.329	5	↓ MOL2 SDF SMILES Flexibase

68900661

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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)	1.56	5.98	-39.56	2	3	1	37	211.329	5	↓ MOL2 SDF SMILES Flexibase

68900666

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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)	0.28	3.77	-35.28	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	3.43	-5.57	2	3	0	46	182.267	3	↓ MOL2 SDF SMILES Flexibase

68900672

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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)	0.28	3.78	-35.18	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	3.43	-5.56	2	3	0	46	182.267	3	↓ MOL2 SDF SMILES Flexibase

68900675

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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)	0.28	4.07	-46.62	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	3.64	-7.28	2	3	0	46	182.267	3	↓ MOL2 SDF SMILES Flexibase

68900679

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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)	0.28	4.06	-46.23	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	3.6	-7.34	2	3	0	46	182.267	3	↓ MOL2 SDF SMILES Flexibase

68900683

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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)	2.06	6.79	-32.55	2	3	1	37	225.356	6	↓ MOL2 SDF SMILES Flexibase

68900688

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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)	2.06	6.95	-39.5	2	3	1	37	225.356	6	↓ MOL2 SDF SMILES Flexibase

68900694

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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)	2.06	6.81	-32.36	2	3	1	37	225.356	6	↓ MOL2 SDF SMILES Flexibase

68900699

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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)	2.06	6.74	-40.01	2	3	1	37	225.356	6	↓ MOL2 SDF SMILES Flexibase

68909875

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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	2.32	-8.02	1	3	0	41	169.224	3	↓ MOL2 SDF SMILES Flexibase

68909879

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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	2.58	-9.15	1	3	0	41	169.224	3	↓ MOL2 SDF SMILES Flexibase

68910370

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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)	0.77	2.93	-7.35	1	3	0	41	183.251	3	↓ MOL2 SDF SMILES Flexibase

68910373

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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)	0.77	2.94	-7.38	1	3	0	41	183.251	3	↓ MOL2 SDF SMILES Flexibase

68910376

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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)	0.77	2.92	-8.88	1	3	0	41	183.251	3	↓ MOL2 SDF SMILES Flexibase

68910378

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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)	0.77	3.12	-8.63	1	3	0	41	183.251	3	↓ MOL2 SDF SMILES Flexibase

69661738

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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)	0.88	6.96	-41.95	0	4	-1	60	210.253	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	4.97	-9.25	1	4	0	58	211.261	4	↓ MOL2 SDF SMILES Flexibase

69661741

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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)	0.88	6.95	-42.57	0	4	-1	60	210.253	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	4.95	-9.32	1	4	0	58	211.261	4	↓ MOL2 SDF SMILES Flexibase

69661743

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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)	0.88	6.74	-47.09	0	4	-1	60	210.253	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	4.67	-10.61	1	4	0	58	211.261	4	↓ MOL2 SDF SMILES Flexibase

69661746

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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)	0.88	6.9	-45.92	0	4	-1	60	210.253	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	4.96	-11.71	1	4	0	58	211.261	4	↓ MOL2 SDF SMILES Flexibase

69666504

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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)	0.13	3.49	-46.56	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	3.19	-6.86	2	3	0	46	182.267	3	↓ MOL2 SDF SMILES Flexibase

69666506

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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)	0.13	3.65	-47.25	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	3.35	-6.62	2	3	0	46	182.267	3	↓ MOL2 SDF SMILES Flexibase

69666508

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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)	0.13	3.49	-44.68	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	3.2	-8.02	2	3	0	46	182.267	3	↓ MOL2 SDF SMILES Flexibase

69666511

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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)	0.13	3.65	-44.59	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	3.36	-7.78	2	3	0	46	182.267	3	↓ MOL2 SDF SMILES Flexibase

69666579

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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)	0.66	4.57	-46.9	3	3	1	48	197.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	4.27	-6.64	2	3	0	46	196.294	4	↓ MOL2 SDF SMILES Flexibase

69666581

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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)	0.66	4.57	-47.15	3	3	1	48	197.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	4.27	-6.62	2	3	0	46	196.294	4	↓ MOL2 SDF SMILES Flexibase

69666583

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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)	0.66	4.57	-44.7	3	3	1	48	197.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	4.28	-7.83	2	3	0	46	196.294	4	↓ MOL2 SDF SMILES Flexibase

69666586

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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)	0.66	4.73	-44.85	3	3	1	48	197.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	4.44	-7.64	2	3	0	46	196.294	4	↓ MOL2 SDF SMILES Flexibase

69669675

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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)	0.13	3.53	-57.63	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	3.24	-6.83	2	3	0	46	182.267	3	↓ MOL2 SDF SMILES Flexibase

69669678

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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)	0.13	3.67	-57.8	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	3.38	-6.65	2	3	0	46	182.267	3	↓ MOL2 SDF SMILES Flexibase

69669681

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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)	0.13	3.57	-55.18	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	3.25	-8.35	2	3	0	46	182.267	3	↓ MOL2 SDF SMILES Flexibase

69669684

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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)	0.13	3.69	-54.54	3	3	1	48	183.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	3.39	-8.29	2	3	0	46	182.267	3	↓ MOL2 SDF SMILES Flexibase

69669689

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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)	0.66	4.61	-57.99	3	3	1	48	197.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	4.32	-6.67	2	3	0	46	196.294	4	↓ MOL2 SDF SMILES Flexibase

69669694

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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)	0.66	4.75	-58.1	3	3	1	48	197.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	4.46	-6.52	2	3	0	46	196.294	4	↓ MOL2 SDF SMILES Flexibase

69669699

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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)	0.66	4.79	-55.92	3	3	1	48	197.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	4.49	-8.13	2	3	0	46	196.294	4	↓ MOL2 SDF SMILES Flexibase

69669704

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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)	0.66	4.79	-55.21	3	3	1	48	197.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	4.47	-8.09	2	3	0	46	196.294	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 245709
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 = 245709 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=245709&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": "245709"        

    });
</script>

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