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ZINC Item

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5764638

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Popular Name: INN INN

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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	4.01	-31.08	0	2	1	9	284.423	7	↓ MOL2 SDF SMILES Flexibase

592

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Popular Name: INN) INN)

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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)	5.92	2.37	-13.06	2	2	0	40	346.295	5	↓ MOL2 SDF SMILES Flexibase

61703343

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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)	4.53	6.92	-6.26	1	2	0	29	316.706	5	↓ MOL2 SDF SMILES Flexibase

61703344

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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)	4.53	6.88	-5.88	1	2	0	29	316.706	5	↓ MOL2 SDF SMILES Flexibase

61703345

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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)	3.88	6.4	-5.48	1	2	0	29	282.261	5	↓ MOL2 SDF SMILES Flexibase

61703346

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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)	3.88	6.37	-5.58	1	2	0	29	282.261	5	↓ MOL2 SDF SMILES Flexibase

61703347

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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)	4.68	6.99	-6.2	1	2	0	29	361.157	5	↓ MOL2 SDF SMILES Flexibase

61703348

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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)	4.68	7.03	-6.14	1	2	0	29	361.157	5	↓ MOL2 SDF SMILES Flexibase

61703361

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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)	4.55	6.89	-6.22	1	2	0	29	316.706	5	↓ MOL2 SDF SMILES Flexibase

61703362

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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)	4.55	6.93	-6.14	1	2	0	29	316.706	5	↓ MOL2 SDF SMILES Flexibase

61703365

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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)	4.04	6.44	-7.05	1	2	0	29	300.251	5	↓ MOL2 SDF SMILES Flexibase

61703366

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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)	4.04	6.47	-6.96	1	2	0	29	300.251	5	↓ MOL2 SDF SMILES Flexibase

61703393

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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)	4.66	7.02	-6.25	1	2	0	29	361.157	5	↓ MOL2 SDF SMILES Flexibase

61703394

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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)	4.66	6.98	-5.83	1	2	0	29	361.157	5	↓ MOL2 SDF SMILES Flexibase

61703405

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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)	4.01	6.47	-7.11	1	2	0	29	300.251	5	↓ MOL2 SDF SMILES Flexibase

61703406

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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)	4.01	6.44	-6.54	1	2	0	29	300.251	5	↓ MOL2 SDF SMILES Flexibase

61703413

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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)	3.99	6.58	-5.31	1	2	0	29	300.251	5	↓ MOL2 SDF SMILES Flexibase

61703414

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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)	3.99	6.38	-7.22	1	2	0	29	300.251	5	↓ MOL2 SDF SMILES Flexibase

61703421

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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)	4.28	6.83	-5.63	1	2	0	29	296.288	5	↓ MOL2 SDF SMILES Flexibase

61703422

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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)	4.28	6.82	-5.64	1	2	0	29	296.288	5	↓ MOL2 SDF SMILES Flexibase

61703425

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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)	4.30	7.07	-5.53	1	2	0	29	296.288	5	↓ MOL2 SDF SMILES Flexibase

61703426

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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)	4.30	7.04	-5.61	1	2	0	29	296.288	5	↓ MOL2 SDF SMILES Flexibase

61703429

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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)	4.50	7.15	-4.53	1	2	0	29	316.706	5	↓ MOL2 SDF SMILES Flexibase

61703430

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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)	4.50	6.75	-6.38	1	2	0	29	316.706	5	↓ MOL2 SDF SMILES Flexibase

61703435

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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)	4.32	7.08	-5.51	1	2	0	29	296.288	5	↓ MOL2 SDF SMILES Flexibase

61703436

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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)	4.32	7.05	-5.66	1	2	0	29	296.288	5	↓ MOL2 SDF SMILES Flexibase

61703457

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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)	4.64	7.32	-4.45	1	2	0	29	361.157	5	↓ MOL2 SDF SMILES Flexibase

61703458

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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)	4.64	6.81	-6.28	1	2	0	29	361.157	5	↓ MOL2 SDF SMILES Flexibase

61703493

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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)	2.83	7.36	-53.6	3	2	1	37	316.73	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	7.03	-4.74	2	2	0	35	315.722	5	↓ MOL2 SDF SMILES Flexibase

61703494

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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)	2.83	7.37	-50.2	3	2	1	37	316.73	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	7.06	-4.19	2	2	0	35	315.722	5	↓ MOL2 SDF SMILES Flexibase

61703495

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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)	2.18	6.85	-49.13	3	2	1	37	282.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	6.55	-3.88	2	2	0	35	281.277	5	↓ MOL2 SDF SMILES Flexibase

61703496

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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)	2.18	6.85	-49.08	3	2	1	37	282.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	6.52	-3.75	2	2	0	35	281.277	5	↓ MOL2 SDF SMILES Flexibase

61703497

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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)	2.98	7.47	-53.85	3	2	1	37	361.181	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.14	-4.36	2	2	0	35	360.173	5	↓ MOL2 SDF SMILES Flexibase

61703498

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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)	2.98	7.47	-53.79	3	2	1	37	361.181	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.18	-4.36	2	2	0	35	360.173	5	↓ MOL2 SDF SMILES Flexibase

61703511

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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)	2.85	7.37	-53.68	3	2	1	37	316.73	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	7.04	-4.4	2	2	0	35	315.722	5	↓ MOL2 SDF SMILES Flexibase

61703512

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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)	2.85	7.37	-53.64	3	2	1	37	316.73	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	7.07	-4.41	2	2	0	35	315.722	5	↓ MOL2 SDF SMILES Flexibase

61703515

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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)	2.34	6.92	-54.83	3	2	1	37	300.275	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	6.62	-5.19	2	2	0	35	299.267	5	↓ MOL2 SDF SMILES Flexibase

61703516

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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)	2.34	6.92	-54.78	3	2	1	37	300.275	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	6.59	-5.11	2	2	0	35	299.267	5	↓ MOL2 SDF SMILES Flexibase

61703545

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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)	2.96	7.46	-53.8	3	2	1	37	361.181	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	7.13	-4.72	2	2	0	35	360.173	5	↓ MOL2 SDF SMILES Flexibase

61703546

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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)	2.96	7.47	-50.1	3	2	1	37	361.181	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	7.17	-4.15	2	2	0	35	360.173	5	↓ MOL2 SDF SMILES Flexibase

61703557

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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)	4.43	8.42	-48.84	2	2	1	26	296.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	7.47	-3.26	1	2	0	21	295.304	6	↓ MOL2 SDF SMILES Flexibase

61703558

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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)	4.43	8.57	-42.87	2	2	1	26	296.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	7.49	-3.24	1	2	0	21	295.304	6	↓ MOL2 SDF SMILES Flexibase

61703653

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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)	2.32	6.92	-54.81	3	2	1	37	300.275	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	6.62	-5.34	2	2	0	35	299.267	5	↓ MOL2 SDF SMILES Flexibase

61703654

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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)	2.32	6.92	-51.13	3	2	1	37	300.275	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	6.59	-4.55	2	2	0	35	299.267	5	↓ MOL2 SDF SMILES Flexibase

61703673

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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)	2.29	7.02	-42.3	3	2	1	37	300.275	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	6.68	-3.64	2	2	0	35	299.267	5	↓ MOL2 SDF SMILES Flexibase

61703674

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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)	2.29	6.86	-50.95	3	2	1	37	300.275	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	6.55	-5.28	2	2	0	35	299.267	5	↓ MOL2 SDF SMILES Flexibase

61703689

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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)	2.58	7.25	-49.02	3	2	1	37	296.312	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	6.95	-3.96	2	2	0	35	295.304	5	↓ MOL2 SDF SMILES Flexibase

61703690

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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)	2.58	7.28	-49.1	3	2	1	37	296.312	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	6.95	-3.69	2	2	0	35	295.304	5	↓ MOL2 SDF SMILES Flexibase

61703695

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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	7.52	-49.22	3	2	1	37	296.312	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	7.22	-3.89	2	2	0	35	295.304	5	↓ MOL2 SDF SMILES Flexibase

61703696

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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	7.53	-49.18	3	2	1	37	296.312	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	7.18	-3.73	2	2	0	35	295.304	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 76
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 = 76 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=76&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": "76"        

    });
</script>

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