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53649200

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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)	3.04	6.65	-39.1	2	2	1	20	310.259	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	8.91	-108.39	3	2	2	21	311.267	5	↓ MOL2 SDF SMILES Flexibase

53649202

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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)	3.04	8.65	-34.06	2	2	1	20	310.259	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	9.84	-98.8	3	2	2	21	311.267	5	↓ MOL2 SDF SMILES Flexibase

53649204

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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)	3.18	8.1	-31.47	2	2	1	20	328.249	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	9.86	-108.77	3	2	2	21	329.257	5	↓ MOL2 SDF SMILES Flexibase

53649206

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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)	3.18	7.91	-36.81	2	2	1	20	328.249	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	10	-108.47	3	2	2	21	329.257	5	↓ MOL2 SDF SMILES Flexibase

53649208

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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)	3.18	7.04	-41.09	2	2	1	20	328.249	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	9.29	-112.79	3	2	2	21	329.257	5	↓ MOL2 SDF SMILES Flexibase

53649210

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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)	3.18	7.93	-31.35	2	2	1	20	328.249	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	9.9	-105.67	3	2	2	21	329.257	5	↓ MOL2 SDF SMILES Flexibase

53649213

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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)	1.93	8.37	-124.07	3	4	2	40	292.423	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	6.58	-42.12	2	4	1	38	291.415	7	↓ MOL2 SDF SMILES Flexibase

53649214

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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)	1.93	8.38	-123.83	3	4	2	40	292.423	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	6.61	-41.78	2	4	1	38	291.415	7	↓ MOL2 SDF SMILES Flexibase

53649235

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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	6.2	-40.03	2	2	1	20	249.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	8.47	-110.01	3	2	2	21	250.361	5	↓ MOL2 SDF SMILES Flexibase

53649236

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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	7.3	-38.23	2	2	1	20	249.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	9.38	-103.55	3	2	2	21	250.361	5	↓ MOL2 SDF SMILES Flexibase

53649246

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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	11.48	-114.94	3	2	2	21	288.479	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	9.7	-35.34	2	2	1	20	287.471	6	↓ MOL2 SDF SMILES Flexibase

53649248

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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	11.51	-115.14	3	2	2	21	288.479	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	9.74	-35.38	2	2	1	20	287.471	6	↓ MOL2 SDF SMILES Flexibase

53649254

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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	9.68	-120.96	3	2	2	21	266.816	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	7.9	-38.39	2	2	1	20	265.808	5	↓ MOL2 SDF SMILES Flexibase

53649256

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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	9.04	-119.01	3	2	2	21	266.816	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.72	-41.37	2	2	1	20	265.808	5	↓ MOL2 SDF SMILES Flexibase

53649258

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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)	2.94	6.72	-40.49	2	2	1	20	265.808	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	9.03	-116.53	3	2	2	21	266.816	5	↓ MOL2 SDF SMILES Flexibase

53649260

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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)	2.94	7.92	-35.55	2	2	1	20	265.808	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	9.69	-117.05	3	2	2	21	266.816	5	↓ MOL2 SDF SMILES Flexibase

53649262

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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)	3.57	7.3	-40.24	2	2	1	20	300.253	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	9.62	-112.65	3	2	2	21	301.261	5	↓ MOL2 SDF SMILES Flexibase

53649264

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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)	3.57	8.31	-31.05	2	2	1	20	300.253	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	10.4	-105.19	3	2	2	21	301.261	5	↓ MOL2 SDF SMILES Flexibase

53649287

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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	6.82	-40.51	2	2	1	20	310.259	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	9.14	-116.62	3	2	2	21	311.267	5	↓ MOL2 SDF SMILES Flexibase

53649289

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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	8.03	-35.42	2	2	1	20	310.259	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	9.8	-116.98	3	2	2	21	311.267	5	↓ MOL2 SDF SMILES Flexibase

53649315

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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)	2.28	9.16	-114.22	3	2	2	21	232.371	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	7.38	-35.6	2	2	1	20	231.363	5	↓ MOL2 SDF SMILES Flexibase

53649317

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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)	2.28	9.18	-114.46	3	2	2	21	232.371	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	7.41	-35.67	2	2	1	20	231.363	5	↓ MOL2 SDF SMILES Flexibase

53649319

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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)	2.42	8.59	-117.73	3	2	2	21	250.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	6.27	-41.47	2	2	1	20	249.353	5	↓ MOL2 SDF SMILES Flexibase

53649321

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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)	2.42	9.25	-118.28	3	2	2	21	250.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.48	-36.29	2	2	1	20	249.353	5	↓ MOL2 SDF SMILES Flexibase

53649326

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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)	2.73	9.84	-114.52	3	2	2	21	246.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	8.06	-35.65	2	2	1	20	245.39	5	↓ MOL2 SDF SMILES Flexibase

53649328

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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)	2.73	9.19	-112.62	3	2	2	21	246.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.88	-38.98	2	2	1	20	245.39	5	↓ MOL2 SDF SMILES Flexibase

53649330

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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)	2.44	9.23	-122.12	3	2	2	21	250.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.45	-39.45	2	2	1	20	249.353	5	↓ MOL2 SDF SMILES Flexibase

53649332

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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)	2.44	8.58	-120.24	3	2	2	21	250.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	6.27	-42.4	2	2	1	20	249.353	5	↓ MOL2 SDF SMILES Flexibase

53649334

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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)	2.71	9.83	-114.75	3	2	2	21	246.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.06	-35.51	2	2	1	20	245.39	5	↓ MOL2 SDF SMILES Flexibase

53649336

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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)	2.71	9.85	-115.18	3	2	2	21	246.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.08	-35.83	2	2	1	20	245.39	5	↓ MOL2 SDF SMILES Flexibase

53649346

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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)	2.68	9.21	-113.49	3	2	2	21	246.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	6.93	-39.64	2	2	1	20	245.39	5	↓ MOL2 SDF SMILES Flexibase

53649347

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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)	2.68	9.96	-111.52	3	2	2	21	246.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	8.17	-35.12	2	2	1	20	245.39	5	↓ MOL2 SDF SMILES Flexibase

53649349

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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)	3.09	9.79	-121.29	3	2	2	21	311.267	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	8	-38.37	2	2	1	20	310.259	5	↓ MOL2 SDF SMILES Flexibase

53649351

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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)	3.09	9.14	-119.42	3	2	2	21	311.267	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	6.83	-41.45	2	2	1	20	310.259	5	↓ MOL2 SDF SMILES Flexibase

53649357

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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)	3.05	6.87	-41.07	2	2	1	20	283.798	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.18	-113.52	3	2	2	21	284.806	5	↓ MOL2 SDF SMILES Flexibase

53649359

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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)	3.05	7.86	-31.8	2	2	1	20	283.798	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.95	-105.9	3	2	2	21	284.806	5	↓ MOL2 SDF SMILES Flexibase

53649361

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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)	2.91	6.57	-39.21	2	2	1	20	265.808	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	8.81	-108.76	3	2	2	21	266.816	5	↓ MOL2 SDF SMILES Flexibase

53649363

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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)	2.91	7.8	-28.93	2	2	1	20	265.808	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	9.78	-99.78	3	2	2	21	266.816	5	↓ MOL2 SDF SMILES Flexibase

53649369

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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)	2.31	7.82	-113.59	3	3	2	30	262.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	5.52	-40.5	2	3	1	29	261.389	6	↓ MOL2 SDF SMILES Flexibase

53649371

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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)	2.31	8.48	-114.14	3	3	2	30	262.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	6.71	-35.09	2	3	1	29	261.389	6	↓ MOL2 SDF SMILES Flexibase

53649391

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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)	3.79	11.09	-114.93	3	2	2	21	274.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	9.31	-35.53	2	2	1	20	273.444	6	↓ MOL2 SDF SMILES Flexibase

53649394

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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)	3.79	10.45	-112.77	3	2	2	21	274.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	8.14	-38.63	2	2	1	20	273.444	6	↓ MOL2 SDF SMILES Flexibase

53649399

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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)	3.57	8.35	-41.72	2	2	1	20	300.253	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	10.13	-126.89	3	2	2	21	301.261	5	↓ MOL2 SDF SMILES Flexibase

53649401

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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)	3.57	8.38	-38.54	2	2	1	20	300.253	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	10.15	-123.71	3	2	2	21	301.261	5	↓ MOL2 SDF SMILES Flexibase

53649402

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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)	3.15	8.38	-41.31	2	2	1	20	299.36	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	10.15	-124.51	3	2	2	21	300.368	6	↓ MOL2 SDF SMILES Flexibase

53649404

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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)	3.15	8.4	-36.45	2	2	1	20	299.36	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	10.17	-119.97	3	2	2	21	300.368	6	↓ MOL2 SDF SMILES Flexibase

53649405

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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)	3.54	6.99	-36.18	2	2	1	20	300.253	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	9.31	-100.41	3	2	2	21	301.261	5	↓ MOL2 SDF SMILES Flexibase

53649407

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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)	3.54	8.15	-29.53	2	2	1	20	300.253	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	10.04	-97.14	3	2	2	21	301.261	5	↓ MOL2 SDF SMILES Flexibase

53649408

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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)	2.43	8.54	-126.77	3	3	2	30	280.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.75	-44.16	2	3	1	29	279.379	6	↓ MOL2 SDF SMILES Flexibase

53649410

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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)	2.43	8.56	-122.7	3	3	2	30	280.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.79	-39.41	2	3	1	29	279.379	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 104589
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 = 104589 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=104589&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": "104589"        

    });
</script>

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