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ZINC Item

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69351408

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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)	2.21	3.91	-4.57	1	3	0	24	288.313	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	6.34	-35.82	2	3	1	26	289.321	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	4.86	-40.72	2	3	1	29	289.321	5	↓ MOL2 SDF SMILES Flexibase

69351409

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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)	2.21	3.88	-6.04	1	3	0	24	288.313	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	6.3	-38.18	2	3	1	26	289.321	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	4.89	-40.24	2	3	1	29	289.321	5	↓ MOL2 SDF SMILES Flexibase

69351417

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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)	2.10	4.22	-32.88	2	3	1	29	273.759	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	2.86	-4.24	1	3	0	24	272.751	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	5.29	-35.6	2	3	1	26	273.759	4	↓ MOL2 SDF SMILES Flexibase

69351418

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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)	2.10	4.26	-32.98	2	3	1	29	273.759	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	2.84	-4.59	1	3	0	24	272.751	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	5.26	-36.18	2	3	1	26	273.759	4	↓ MOL2 SDF SMILES Flexibase

69351425

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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	3.59	-45.04	2	4	1	38	305.32	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	2.23	-3.74	1	4	0	34	304.312	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	4.65	-37.59	2	4	1	35	305.32	6	↓ MOL2 SDF SMILES Flexibase

69351427

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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	3.63	-45.13	2	4	1	38	305.32	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	2.2	-4.6	1	4	0	34	304.312	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	4.63	-38.93	2	4	1	35	305.32	6	↓ MOL2 SDF SMILES Flexibase

69489515

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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	4.67	-36.1	2	6	1	59	322.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	3.29	-13.15	1	6	0	54	321.421	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.28	5.71	-40.29	2	6	1	55	322.429	7	↓ MOL2 SDF SMILES Flexibase

69489517

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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	4.7	-38.52	2	6	1	59	322.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	3.27	-15.15	1	6	0	54	321.421	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.28	5.69	-43.48	2	6	1	55	322.429	7	↓ MOL2 SDF SMILES Flexibase

69493083

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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)	1.52	3.85	-3.16	1	3	0	24	248.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	5.16	-34.55	2	3	1	29	249.378	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	7.58	-96.89	3	3	2	30	250.386	5	↓ MOL2 SDF SMILES Flexibase

69493084

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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)	1.52	3.86	-3.88	1	3	0	24	248.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	5.12	-35.81	2	3	1	29	249.378	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	7.55	-98.35	3	3	2	30	250.386	5	↓ MOL2 SDF SMILES Flexibase

69493086

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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)	1.52	3.94	-2.74	1	3	0	24	248.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	5.18	-35.51	2	3	1	29	249.378	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	7.6	-97.9	3	3	2	30	250.386	5	↓ MOL2 SDF SMILES Flexibase

69493088

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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)	1.52	3.95	-3.04	1	3	0	24	248.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	5.2	-34.3	2	3	1	29	249.378	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	7.62	-96.58	3	3	2	30	250.386	5	↓ MOL2 SDF SMILES Flexibase

69493147

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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)	2.17	4.6	-42.2	2	3	1	29	271.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.41	-3.57	1	3	0	24	270.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.02	-108.08	3	3	2	30	272.339	4	↓ MOL2 SDF SMILES Flexibase

69493149

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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)	2.17	4.56	-42.57	2	3	1	29	271.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.5	-4.28	1	3	0	24	270.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	6.99	-108.79	3	3	2	30	272.339	4	↓ MOL2 SDF SMILES Flexibase

69493150

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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)	2.17	4.64	-42.41	2	3	1	29	271.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.51	-3.14	1	3	0	24	270.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.06	-108.5	3	3	2	30	272.339	4	↓ MOL2 SDF SMILES Flexibase

69493151

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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)	2.17	4.6	-41.64	2	3	1	29	271.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.61	-3.13	1	3	0	24	270.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.02	-107.25	3	3	2	30	272.339	4	↓ MOL2 SDF SMILES Flexibase

69493404

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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	4.92	-41.31	2	3	1	29	269.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	3.75	-3.31	1	3	0	24	268.788	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.35	-106.03	3	3	2	30	270.804	4	↓ MOL2 SDF SMILES Flexibase

69493406

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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	4.92	-41.41	2	3	1	29	269.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	3.76	-4.12	1	3	0	24	268.788	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.34	-106.41	3	3	2	30	270.804	4	↓ MOL2 SDF SMILES Flexibase

69493407

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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	4.96	-41.21	2	3	1	29	269.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	3.86	-2.85	1	3	0	24	268.788	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.38	-106.05	3	3	2	30	270.804	4	↓ MOL2 SDF SMILES Flexibase

69493409

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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	4.96	-41.17	2	3	1	29	269.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	3.86	-3.27	1	3	0	24	268.788	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	6.29	-37.15	2	3	1	26	269.796	4	↓ MOL2 SDF SMILES Flexibase

69513896

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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)	2.17	4.61	-38.89	2	3	1	29	271.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.4	-3.69	1	3	0	24	270.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.03	-103.41	3	3	2	30	272.339	4	↓ MOL2 SDF SMILES Flexibase

69513899

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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)	2.17	4.56	-38.96	2	3	1	29	271.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.5	-4.28	1	3	0	24	270.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	5.92	-38.27	2	3	1	26	271.331	4	↓ MOL2 SDF SMILES Flexibase

69513902

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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)	2.17	4.65	-38.8	2	3	1	29	271.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.51	-3.31	1	3	0	24	270.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.07	-103.53	3	3	2	30	272.339	4	↓ MOL2 SDF SMILES Flexibase

69513906

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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)	2.17	4.6	-38.43	2	3	1	29	271.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.61	-3.22	1	3	0	24	270.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	6.03	-36.5	2	3	1	26	271.331	4	↓ MOL2 SDF SMILES Flexibase

69565101

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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)	2.26	4.41	-37.4	2	3	1	29	318.21	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	3	-3.15	1	3	0	24	317.202	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	5.43	-35.95	2	3	1	26	318.21	4	↓ MOL2 SDF SMILES Flexibase

69565103

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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)	2.26	4.44	-38.5	2	3	1	29	318.21	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	2.98	-3.99	1	3	0	24	317.202	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	5.4	-37.2	2	3	1	26	318.21	4	↓ MOL2 SDF SMILES Flexibase

69658965

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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)	1.88	2.6	-6.61	1	4	0	34	282.359	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	3.95	-47.18	2	4	1	38	283.367	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	4.88	-39.15	2	4	1	35	283.367	6	↓ MOL2 SDF SMILES Flexibase

69658968

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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)	1.88	2.57	-7.79	1	4	0	34	282.359	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	4	-47.71	2	4	1	38	283.367	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	4.86	-41.01	2	4	1	35	283.367	6	↓ MOL2 SDF SMILES Flexibase

69659251

Analogs

53157483
53157487
53157568
53157572
53157578

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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)	2.69	4.95	-45.71	2	3	1	29	287.786	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	3.79	-4.05	1	3	0	24	286.778	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	7.39	-111.35	3	3	2	30	288.794	4	↓ MOL2 SDF SMILES Flexibase

69659253

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53157483
53157487
53157568
53157572
53157578

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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)	2.69	4.96	-46.11	2	3	1	29	287.786	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	3.8	-5.21	1	3	0	24	286.778	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	7.38	-112.23	3	3	2	30	288.794	4	↓ MOL2 SDF SMILES Flexibase

69659258

Analogs

53157483
53157487
53157568
53157572
53157578

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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)	2.69	5	-45.86	2	3	1	29	287.786	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	3.9	-3.64	1	3	0	24	286.778	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	7.42	-111.81	3	3	2	30	288.794	4	↓ MOL2 SDF SMILES Flexibase

69659259

Analogs

53157483
53157487
53157568
53157572
53157578

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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	-45.47	2	3	1	29	287.786	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	3.9	-4.13	1	3	0	24	286.778	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	7.42	-111.04	3	3	2	30	288.794	4	↓ MOL2 SDF SMILES Flexibase

69663679

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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)	1.78	3.23	-36.03	2	5	1	48	295.403	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	1.83	-5.64	1	5	0	43	294.395	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.51	-98.1	3	5	2	49	296.411	7	↓ MOL2 SDF SMILES Flexibase

69663681

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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)	1.78	3.26	-36.45	2	5	1	48	295.403	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	1.81	-6.34	1	5	0	43	294.395	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	4.1	-37.19	2	5	1	44	295.403	7	↓ MOL2 SDF SMILES Flexibase

55061104

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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)	1.94	4.45	-48.55	2	6	1	72	355.48	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3	-12.06	1	6	0	68	354.472	8	↓ MOL2 SDF SMILES Flexibase

55061105

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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)	1.94	4.52	-44.59	2	6	1	72	355.48	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.16	-12.3	1	6	0	68	354.472	8	↓ MOL2 SDF SMILES Flexibase

69699799

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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)	1.67	2.57	-5.62	1	5	0	43	308.422	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4	-40.51	2	5	1	48	309.43	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	4.99	-38.32	2	5	1	44	309.43	8	↓ MOL2 SDF SMILES Flexibase

69699800

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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)	1.67	2.68	-5.49	1	5	0	43	308.422	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4.04	-41.02	2	5	1	48	309.43	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	5.1	-37.99	2	5	1	44	309.43	8	↓ MOL2 SDF SMILES Flexibase

69738529

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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)	1.65	4.42	-45.59	3	5	1	58	320.457	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	2.98	-11.51	2	5	0	54	319.449	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	5.41	-43.84	3	5	1	55	320.457	7	↓ MOL2 SDF SMILES Flexibase

69738530

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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)	1.65	4.45	-43.94	3	5	1	58	320.457	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	3.09	-9.78	2	5	0	54	319.449	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	5.52	-41.14	3	5	1	55	320.457	7	↓ MOL2 SDF SMILES Flexibase

69741167

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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)	2.27	3.8	-3.83	1	3	0	24	248.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	5.23	-39.13	2	3	1	29	249.378	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	6.23	-36.94	2	3	1	26	249.378	5	↓ MOL2 SDF SMILES Flexibase

69741168

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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)	2.27	3.91	-3.18	1	3	0	24	248.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	5.27	-38.97	2	3	1	29	249.378	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	6.33	-35.73	2	3	1	26	249.378	5	↓ MOL2 SDF SMILES Flexibase

69778445

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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)	2.56	5.34	-49.51	2	5	1	48	343.875	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	3.98	-6.06	1	5	0	43	342.867	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	6.26	-39.78	2	5	1	44	343.875	8	↓ MOL2 SDF SMILES Flexibase

69778447

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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)	2.56	5.38	-49.92	2	5	1	48	343.875	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	3.95	-7.09	1	5	0	43	342.867	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	7.65	-115.52	3	5	2	49	344.883	8	↓ MOL2 SDF SMILES Flexibase

69778821

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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)	2.81	5.41	-44.16	2	3	1	29	303.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	4.24	-3.92	1	3	0	24	302.34	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	6.66	-38.45	2	3	1	26	303.348	5	↓ MOL2 SDF SMILES Flexibase

69778823

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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)	2.81	5.4	-44.17	2	3	1	29	303.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	4.25	-4.69	1	3	0	24	302.34	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	6.65	-39.81	2	3	1	26	303.348	5	↓ MOL2 SDF SMILES Flexibase

69778824

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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)	2.81	5.44	-43.99	2	3	1	29	303.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	4.34	-3.45	1	3	0	24	302.34	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	7.86	-109.4	3	3	2	30	304.356	5	↓ MOL2 SDF SMILES Flexibase

69778825

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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)	2.81	5.44	-43.93	2	3	1	29	303.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	4.35	-3.84	1	3	0	24	302.34	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	6.77	-38.18	2	3	1	26	303.348	5	↓ MOL2 SDF SMILES Flexibase

69810366

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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)	0.15	0.56	-44.6	4	5	1	72	264.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	-0.79	-10.42	3	5	0	68	263.341	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	1.63	-41.74	4	5	1	69	264.349	5	↓ MOL2 SDF SMILES Flexibase

69810368

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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	0.61	-45.89	4	5	1	72	264.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	-0.82	-12.05	3	5	0	68	263.341	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	1.61	-44.2	4	5	1	69	264.349	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 295316
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 = 295316 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=295316&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": "295316"        

    });
</script>

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