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ZINC Item

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59211157

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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)	1.42	6.13	-74.77	3	13	-1	189	599.7	10	↓ MOL2 SDF SMILES Flexibase

59211158

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	6.34	-74.86	3	13	-1	189	599.7	10	↓ MOL2 SDF SMILES Flexibase

59211159

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	6.34	-74.98	3	13	-1	189	599.7	10	↓ MOL2 SDF SMILES Flexibase

59211160

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	6.13	-74.68	3	13	-1	189	599.7	10	↓ MOL2 SDF SMILES Flexibase

64543102

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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	6.65	-30.13	2	4	1	52	255.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.53	-10.76	1	4	0	51	254.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.7	-30.08	2	4	1	52	255.345	3	↓ MOL2 SDF SMILES Flexibase

64543103

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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	6.63	-30.14	2	4	1	52	255.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.53	-10.76	1	4	0	51	254.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.7	-30.11	2	4	1	52	255.345	3	↓ MOL2 SDF SMILES Flexibase

54930885

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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)	4.33	6.28	-5.89	0	2	0	26	210.708	1	↓ MOL2 SDF SMILES Flexibase

54930886

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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)	4.33	6.28	-5.9	0	2	0	26	210.708	1	↓ MOL2 SDF SMILES Flexibase

54930895

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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)	3.89	6.57	-5.97	0	2	0	26	210.708	2	↓ MOL2 SDF SMILES Flexibase

54930896

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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)	3.89	6.57	-5.97	0	2	0	26	210.708	2	↓ MOL2 SDF SMILES Flexibase

54930901

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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)	4.16	6.59	-5.73	0	2	0	26	224.735	1	↓ MOL2 SDF SMILES Flexibase

54930902

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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)	4.16	6.59	-5.73	0	2	0	26	224.735	1	↓ MOL2 SDF SMILES Flexibase

54930907

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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	5.14	-6.01	0	2	0	26	182.654	0	↓ MOL2 SDF SMILES Flexibase

54930908

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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	5.14	-6.01	0	2	0	26	182.654	0	↓ MOL2 SDF SMILES Flexibase

54930917

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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)	3.59	6.64	-5.88	0	2	0	26	224.735	1	↓ MOL2 SDF SMILES Flexibase

54930918

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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)	3.59	6.64	-5.93	0	2	0	26	224.735	1	↓ MOL2 SDF SMILES Flexibase

54930919

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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)	3.59	6.66	-5.88	0	2	0	26	224.735	1	↓ MOL2 SDF SMILES Flexibase

54930920

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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)	3.59	6.67	-5.81	0	2	0	26	224.735	1	↓ MOL2 SDF SMILES Flexibase

54930926

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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)	4.49	7.07	-5.7	0	2	0	26	238.762	2	↓ MOL2 SDF SMILES Flexibase

54930927

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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)	4.49	7.07	-5.7	0	2	0	26	238.762	2	↓ MOL2 SDF SMILES Flexibase

54930930

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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)	3.33	5.81	-5.9	0	2	0	26	196.681	1	↓ MOL2 SDF SMILES Flexibase

54930931

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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)	3.33	5.81	-5.9	0	2	0	26	196.681	1	↓ MOL2 SDF SMILES Flexibase

54930932

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	5.17	-6.35	0	2	0	26	182.654	0	↓ MOL2 SDF SMILES Flexibase

54930933

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	5.17	-6.35	0	2	0	26	182.654	0	↓ MOL2 SDF SMILES Flexibase

54930934

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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)	4.09	6.89	-5.8	0	2	0	26	224.735	1	↓ MOL2 SDF SMILES Flexibase

54930935

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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)	4.09	6.89	-5.8	0	2	0	26	224.735	1	↓ MOL2 SDF SMILES Flexibase

54930941

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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)	2.69	5.02	-26.6	3	3	1	53	192.286	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	4.91	-7.39	2	3	0	52	191.278	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.08	-27.43	3	3	1	53	192.286	2	↓ MOL2 SDF SMILES Flexibase

54930942

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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)	2.69	5.02	-26.63	3	3	1	53	192.286	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	4.91	-7.37	2	3	0	52	191.278	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.08	-27.44	3	3	1	53	192.286	2	↓ MOL2 SDF SMILES Flexibase

54930947

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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	5.04	-26.96	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	4.93	-7.21	2	3	0	52	205.305	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	5.1	-27.7	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase

54930948

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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	5.04	-26.95	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	4.93	-7.23	2	3	0	52	205.305	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	5.1	-27.74	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase

54930953

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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)	DL
Ref Reference (pH 7)	1.40	2.99	-25.63	3	3	1	53	150.205	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	2.88	-7.9	2	3	0	52	149.197	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	3.04	-26.75	3	3	1	53	150.205	↓ MOL2 SDF SMILES Flexibase

54930955

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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)	DL
Ref Reference (pH 7)	1.63	3.6	-25.95	3	3	1	53	164.232	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.49	-7.49	2	3	0	52	163.224	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.65	-26.94	3	3	1	53	164.232	↓ MOL2 SDF SMILES Flexibase

54930956

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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)	DL
Ref Reference (pH 7)	1.63	3.6	-25.94	3	3	1	53	164.232	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.65	-26.93	3	3	1	53	164.232	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.49	-7.48	2	3	0	52	163.224	↓ MOL2 SDF SMILES Flexibase

54930959

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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	6.43	-29.64	3	3	1	53	226.303	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.32	-7.91	2	3	0	52	225.295	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	6.49	-29.94	3	3	1	53	226.303	1	↓ MOL2 SDF SMILES Flexibase

54930960

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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	6.43	-29.67	3	3	1	53	226.303	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.32	-7.94	2	3	0	52	225.295	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	6.49	-29.93	3	3	1	53	226.303	1	↓ MOL2 SDF SMILES Flexibase

54930967

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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)	2.40	5.11	-24.26	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.02	-7.13	2	3	0	52	205.305	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.17	-26.72	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase

54930968

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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)	2.40	5.1	-24.04	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.02	-7.22	2	3	0	52	205.305	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.17	-26.55	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase

54930969

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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)	2.40	5.12	-24.07	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.04	-7.23	2	3	0	52	205.305	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.19	-26.58	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase

54930970

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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)	2.40	5.11	-24.25	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.18	-26.66	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.03	-7.12	2	3	0	52	205.305	1	↓ MOL2 SDF SMILES Flexibase

54930977

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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)	3.29	5.52	-27.1	3	3	1	53	220.34	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	5.41	-7.17	2	3	0	52	219.332	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	5.58	-27.89	3	3	1	53	220.34	2	↓ MOL2 SDF SMILES Flexibase

54930978

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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)	3.29	5.52	-27.12	3	3	1	53	220.34	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	5.41	-7.18	2	3	0	52	219.332	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	5.58	-27.87	3	3	1	53	220.34	2	↓ MOL2 SDF SMILES Flexibase

54930981

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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)	2.14	4.27	-26.27	3	3	1	53	178.259	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	4.32	-27.21	3	3	1	53	178.259	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	4.15	-7.38	2	3	0	52	177.251	1	↓ MOL2 SDF SMILES Flexibase

54930982

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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)	2.14	4.27	-26.27	3	3	1	53	178.259	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	4.15	-7.37	2	3	0	52	177.251	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	4.32	-27.23	3	3	1	53	178.259	1	↓ MOL2 SDF SMILES Flexibase

54930983

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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)	DL
Ref Reference (pH 7)	1.73	3.62	-24.55	3	3	1	53	164.232	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	3.52	-7.68	2	3	0	52	163.224	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	3.69	-26.81	3	3	1	53	164.232	↓ MOL2 SDF SMILES Flexibase

54930984

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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)	DL
Ref Reference (pH 7)	1.73	3.62	-24.56	3	3	1	53	164.232	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	3.69	-26.83	3	3	1	53	164.232	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	3.52	-7.67	2	3	0	52	163.224	↓ MOL2 SDF SMILES Flexibase

54930985

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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)	2.90	5.3	-23.64	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	5.26	-6.84	2	3	0	52	205.305	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	5.43	-27.35	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase

54930986

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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)	2.90	5.31	-23.65	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	5.26	-6.84	2	3	0	52	205.305	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	5.43	-27.35	3	3	1	53	206.313	1	↓ MOL2 SDF SMILES Flexibase

54931016

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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)	3.13	4.73	-26.67	3	3	1	53	192.286	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	4.62	-7.38	2	3	0	52	191.278	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	4.79	-27.52	3	3	1	53	192.286	1	↓ MOL2 SDF SMILES Flexibase

54931017

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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)	3.13	4.73	-26.64	3	3	1	53	192.286	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	4.62	-7.37	2	3	0	52	191.278	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	4.79	-27.53	3	3	1	53	192.286	1	↓ MOL2 SDF SMILES Flexibase

54931026

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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)	3.07	5.93	-25.58	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	5.82	-7.46	1	3	0	38	205.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	5.99	-25.59	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 194634
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 = 194634 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=194634&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": "194634"        

    });
</script>

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