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ZINC Item

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44824647

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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)	2.65	6.19	-6.14	0	4	0	47	277.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.5	-37.95	1	4	1	49	278.42	6	↓ MOL2 SDF SMILES Flexibase

44824648

Analogs

20181057
20181059
20180919
20181079
20181081

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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)	0.95	4.12	-7.3	0	4	0	47	221.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	6.31	-39.29	1	4	1	49	222.312	3	↓ MOL2 SDF SMILES Flexibase

44824649

Analogs

20181057
20181059
20180919
20181079
20181081

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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)	0.95	4.12	-7.14	0	4	0	47	221.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	6.32	-41.76	1	4	1	49	222.312	3	↓ MOL2 SDF SMILES Flexibase

44824650

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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)	1.51	4.9	-7.23	0	4	0	47	235.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	7.09	-39.47	1	4	1	49	236.339	4	↓ MOL2 SDF SMILES Flexibase

44824651

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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)	1.51	4.9	-7.1	0	4	0	47	235.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	7.1	-42.03	1	4	1	49	236.339	4	↓ MOL2 SDF SMILES Flexibase

44824652

Analogs

20181059
20181057
20181066
20181064
20180919

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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)	1.95	4.67	-6.6	0	4	0	47	235.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	6.86	-38.69	1	4	1	49	236.339	3	↓ MOL2 SDF SMILES Flexibase

44824653

Analogs

20181059
20181057
20181066
20181064
20180919

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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)	1.95	4.67	-6.53	0	4	0	47	235.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	6.86	-41.25	1	4	1	49	236.339	3	↓ MOL2 SDF SMILES Flexibase

44824656

Analogs

64931869
44812007
44812004
44351149
39105161

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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)	0.45	3.62	-9.3	0	4	0	47	207.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	5.81	-43.15	1	4	1	49	208.285	2	↓ MOL2 SDF SMILES Flexibase

44824657

Analogs

64931869
44812007
44812004
44351149
39105161

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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)	0.45	3.61	-13.11	0	4	0	47	207.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	5.8	-52.23	1	4	1	49	208.285	2	↓ MOL2 SDF SMILES Flexibase

71495552

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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)	1.01	2.6	-34.18	2	2	1	20	155.265	1	↓ MOL2 SDF SMILES Flexibase

71495553

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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)	1.01	2.66	-34.7	2	2	1	20	155.265	1	↓ MOL2 SDF SMILES Flexibase

71495554

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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)	1.01	2.5	-34.96	2	2	1	20	155.265	1	↓ MOL2 SDF SMILES Flexibase

71495555

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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)	1.01	2.6	-34.17	2	2	1	20	155.265	1	↓ MOL2 SDF SMILES Flexibase

52834761

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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)	-0.40	3.44	-36.13	4	5	1	66	185.251	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.40	1.27	-5.86	3	5	0	65	184.243	2	↓ MOL2 SDF SMILES Flexibase

53342801

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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)	0.02	3.53	-85.46	3	4	2	34	229.368	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	-0.05	-2.36	1	4	0	28	227.352	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	2.18	-30.46	2	4	1	29	228.36	7	↓ MOL2 SDF SMILES Flexibase

53446215

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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)	1.47	5.93	-87.31	3	3	2	24	227.396	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	3.7	-38.57	2	3	1	23	226.388	7	↓ MOL2 SDF SMILES Flexibase

53446216

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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)	0.70	4.12	-84.12	3	4	2	34	243.395	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	2.9	-30.72	2	4	1	29	242.387	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	1.9	-35.68	2	4	1	32	242.387	7	↓ MOL2 SDF SMILES Flexibase

53446219

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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)	0.70	4.11	-84.95	3	4	2	34	243.395	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	0.67	-2.15	1	4	0	28	241.379	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	2.9	-30.39	2	4	1	29	242.387	7	↓ MOL2 SDF SMILES Flexibase

53446233

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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)	2.15	6.49	-85.87	3	3	2	24	241.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4.08	-36.64	2	3	1	23	240.415	7	↓ MOL2 SDF SMILES Flexibase

53446235

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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)	2.15	6.49	-85.93	3	3	2	24	241.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4.26	-36.5	2	3	1	23	240.415	7	↓ MOL2 SDF SMILES Flexibase

53446238

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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)	1.69	6.43	-88.35	3	3	2	24	241.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	4.2	-39.17	2	3	1	23	240.415	7	↓ MOL2 SDF SMILES Flexibase

53446240

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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	4.22	-89.99	3	4	2	34	243.395	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	1.99	-41	2	4	1	32	242.387	8	↓ MOL2 SDF SMILES Flexibase

53446241

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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)	2.13	6.35	-85.64	3	3	2	24	241.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.13	-36.12	2	3	1	23	240.415	7	↓ MOL2 SDF SMILES Flexibase

53446256

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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)	0.68	4.95	-86.39	3	3	2	24	211.353	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	3.57	-29.68	2	3	1	20	210.345	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	2.72	-37.6	2	3	1	23	210.345	6	↓ MOL2 SDF SMILES Flexibase

53446277

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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)	0.40	4.51	-85.7	3	4	2	34	243.395	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	3.15	-30.26	2	4	1	29	242.387	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	0.92	-2.24	1	4	0	28	241.379	8	↓ MOL2 SDF SMILES Flexibase

53446282

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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)	1.96	7.22	-88.73	3	3	2	24	255.45	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	4.99	-39.62	2	3	1	23	254.442	8	↓ MOL2 SDF SMILES Flexibase

53446290

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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)	2.01	6.81	-89.39	3	3	2	24	255.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.58	-39.76	2	3	1	23	254.442	7	↓ MOL2 SDF SMILES Flexibase

53446292

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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)	-0.56	1.93	-103.86	3	5	2	58	277.434	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.56	-1.66	-12.62	1	5	0	53	275.418	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.56	0.57	-40.44	2	5	1	54	276.426	7	↓ MOL2 SDF SMILES Flexibase

53446300

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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)	0.94	5.97	-90.56	3	4	2	34	271.449	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	3.74	-41.66	2	4	1	32	270.441	10	↓ MOL2 SDF SMILES Flexibase

53446302

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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)	1.46	6.09	-86.24	3	4	2	34	271.449	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	3.86	-37.43	2	4	1	32	270.441	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	4.73	-30.09	2	4	1	29	270.441	10	↓ MOL2 SDF SMILES Flexibase

53446305

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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)	0.96	3.48	-32.55	2	3	1	20	252.304	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	1.26	-3.03	1	3	0	19	251.296	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	4.84	-93.83	3	3	2	24	253.312	6	↓ MOL2 SDF SMILES Flexibase

53446307

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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)	1.84	6.1	-86.06	3	3	2	24	241.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	3.86	-36.47	2	3	1	23	240.415	6	↓ MOL2 SDF SMILES Flexibase

53446308

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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)	1.84	6.22	-85.52	3	3	2	24	241.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	3.99	-35.95	2	3	1	23	240.415	6	↓ MOL2 SDF SMILES Flexibase

53446316

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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	5.18	-89.91	3	4	2	34	257.422	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	2.96	-40.94	2	4	1	32	256.414	9	↓ MOL2 SDF SMILES Flexibase

53446318

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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)	2.64	7.77	-87.49	3	3	2	24	269.477	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.56	-37.45	2	3	1	23	268.469	8	↓ MOL2 SDF SMILES Flexibase

53446320

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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)	2.64	7.78	-87.4	3	3	2	24	269.477	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.37	-37.68	2	3	1	23	268.469	8	↓ MOL2 SDF SMILES Flexibase

53446322

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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)	0.19	3.51	-31.44	2	3	1	20	208.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	1.28	-2.88	1	3	0	19	207.321	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	4.89	-88.65	3	3	2	24	209.337	5	↓ MOL2 SDF SMILES Flexibase

53446330

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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)	1.98	6.71	-87.86	3	3	2	24	241.423	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	4.48	-39.03	2	3	1	23	240.415	8	↓ MOL2 SDF SMILES Flexibase

53446332

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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)	2.48	7.49	-88.16	3	3	2	24	255.45	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5.26	-39.15	2	3	1	23	254.442	9	↓ MOL2 SDF SMILES Flexibase

53446334

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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)	3.16	8.05	-87.16	3	3	2	24	269.477	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	5.82	-37.26	2	3	1	23	268.469	9	↓ MOL2 SDF SMILES Flexibase

53446336

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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)	3.16	8.05	-87.05	3	3	2	24	269.477	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	5.82	-37.23	2	3	1	23	268.469	9	↓ MOL2 SDF SMILES Flexibase

53446338

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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)	2.07	5.83	-84.47	3	3	2	24	241.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	3.6	-35.11	2	3	1	23	240.415	6	↓ MOL2 SDF SMILES Flexibase

53446339

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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)	1.03	5.93	-89.99	3	4	2	34	271.449	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	3.7	-40.83	2	4	1	32	270.441	9	↓ MOL2 SDF SMILES Flexibase

53446341

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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)	0.06	3.21	-88.25	3	4	2	28	242.411	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	2.09	-33.63	2	4	1	23	241.403	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	4.32	-73.7	3	4	2	24	242.411	7	↓ MOL2 SDF SMILES Flexibase

53446343

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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)	0.82	7.05	-174.41	4	4	3	29	271.473	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	3.46	-31.64	2	4	1	23	269.457	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	5.67	-72.35	3	4	2	24	270.465	9	↓ MOL2 SDF SMILES Flexibase

53446344

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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)	0.34	6.46	-161.95	4	4	3	29	257.446	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	1.75	-40.33	2	4	1	26	255.43	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	3.98	-89.5	3	4	2	28	256.438	8	↓ MOL2 SDF SMILES Flexibase

53498323

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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)	0.35	4.43	-87.55	3	4	2	34	243.395	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	3.07	-31.68	2	4	1	29	242.387	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	0.85	-2.46	1	4	0	28	241.379	7	↓ MOL2 SDF SMILES Flexibase

53498324

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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)	0.35	4.45	-85.88	3	4	2	34	243.395	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	0.35	-3.02	1	4	0	28	241.379	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	2.74	-28.36	2	4	1	29	242.387	7	↓ MOL2 SDF SMILES Flexibase

53498325

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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)	1.01	5.84	-88.37	3	3	2	24	225.38	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	4.55	-30.33	2	3	1	20	224.372	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.64	-35.78	2	3	1	23	224.372	6	↓ MOL2 SDF SMILES Flexibase

53498326

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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)	1.01	5.86	-87.98	3	3	2	24	225.38	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.46	-36.06	2	3	1	23	224.372	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	1.81	-1.37	1	3	0	19	223.364	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9204
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 = 9204 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9204&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": "9204"        

    });
</script>

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