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ZINC Item

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53630299

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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	8.36	-13.02	0	7	0	88	336.465	7	↓ MOL2 SDF SMILES Flexibase

53630301

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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	8.33	-13.46	0	7	0	88	336.465	7	↓ MOL2 SDF SMILES Flexibase

62494502

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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)	0.75	5.07	-44.69	0	6	-1	84	209.229	3	↓ MOL2 SDF SMILES Flexibase

54743939

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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)	1.91	5.79	-9.01	0	4	0	44	214.7	2	↓ MOL2 SDF SMILES Flexibase

54743940

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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)	1.91	5.86	-10.18	0	4	0	44	214.7	2	↓ MOL2 SDF SMILES Flexibase

54743941

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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)	1.91	5.86	-10.14	0	4	0	44	214.7	2	↓ MOL2 SDF SMILES Flexibase

54743942

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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)	1.91	5.79	-8.94	0	4	0	44	214.7	2	↓ MOL2 SDF SMILES Flexibase

54743990

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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)	2.39	6.07	-8.73	0	4	0	44	228.727	2	↓ MOL2 SDF SMILES Flexibase

54743991

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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)	2.39	6.51	-10.07	0	4	0	44	228.727	2	↓ MOL2 SDF SMILES Flexibase

54743992

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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)	2.39	6.21	-8.62	0	4	0	44	228.727	2	↓ MOL2 SDF SMILES Flexibase

54743993

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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)	2.39	6.44	-8.99	0	4	0	44	228.727	2	↓ MOL2 SDF SMILES Flexibase

54743995

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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	6.04	-10.14	0	4	0	44	214.7	2	↓ MOL2 SDF SMILES Flexibase

54743996

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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	5.96	-9.04	0	4	0	44	214.7	2	↓ MOL2 SDF SMILES Flexibase

54743997

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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	5.96	-9.12	0	4	0	44	214.7	2	↓ MOL2 SDF SMILES Flexibase

54743998

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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	6.04	-10.1	0	4	0	44	214.7	2	↓ MOL2 SDF SMILES Flexibase

54744003

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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)	1.68	5.8	-8.9	0	4	0	44	214.7	2	↓ MOL2 SDF SMILES Flexibase

54744080

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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)	2.36	6.52	-10.11	0	4	0	44	228.727	3	↓ MOL2 SDF SMILES Flexibase

54744119

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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)	2.35	5.38	-10.01	0	4	0	44	214.7	2	↓ MOL2 SDF SMILES Flexibase

54744132

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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	7.21	-8.88	0	4	0	44	242.754	4	↓ MOL2 SDF SMILES Flexibase

54744146

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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	6.64	-10.11	0	4	0	44	228.727	3	↓ MOL2 SDF SMILES Flexibase

54744147

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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	6.62	-9.15	0	4	0	44	228.727	3	↓ MOL2 SDF SMILES Flexibase

54744148

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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	6.62	-9.19	0	4	0	44	228.727	3	↓ MOL2 SDF SMILES Flexibase

54744149

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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	6.66	-10.01	0	4	0	44	228.727	3	↓ MOL2 SDF SMILES Flexibase

54745214

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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)	2.02	6.74	-53.71	2	5	1	60	252.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.53	-8.94	1	5	0	56	251.378	5	↓ MOL2 SDF SMILES Flexibase

54745215

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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)	2.02	6.81	-54.61	2	5	1	60	252.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.6	-10.07	1	5	0	56	251.378	5	↓ MOL2 SDF SMILES Flexibase

54745216

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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)	2.02	6.81	-54.48	2	5	1	60	252.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.6	-10.09	1	5	0	56	251.378	5	↓ MOL2 SDF SMILES Flexibase

54745217

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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)	2.02	6.74	-53.83	2	5	1	60	252.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.53	-8.91	1	5	0	56	251.378	5	↓ MOL2 SDF SMILES Flexibase

54745218

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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)	0.88	4.43	-54.35	2	6	1	69	254.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	3.02	-11.87	1	6	0	65	253.35	6	↓ MOL2 SDF SMILES Flexibase

54745219

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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)	0.88	4.5	-55.15	2	6	1	69	254.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	3.09	-13.07	1	6	0	65	253.35	6	↓ MOL2 SDF SMILES Flexibase

54745220

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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)	0.88	4.5	-55.12	2	6	1	69	254.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	3.09	-13.04	1	6	0	65	253.35	6	↓ MOL2 SDF SMILES Flexibase

54745221

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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)	0.88	4.43	-54.37	2	6	1	69	254.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	3.02	-11.88	1	6	0	65	253.35	6	↓ MOL2 SDF SMILES Flexibase

54745222

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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)	0.52	2.56	-60.11	3	5	1	71	196.278	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	2.18	-8.46	2	5	0	70	195.27	2	↓ MOL2 SDF SMILES Flexibase

54745223

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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)	0.52	2.63	-60.73	3	5	1	71	196.278	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	2.25	-9.37	2	5	0	70	195.27	2	↓ MOL2 SDF SMILES Flexibase

54745224

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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)	0.52	2.63	-60.69	3	5	1	71	196.278	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	2.25	-9.33	2	5	0	70	195.27	2	↓ MOL2 SDF SMILES Flexibase

54745225

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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)	0.52	2.56	-60.13	3	5	1	71	196.278	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	2.18	-8.43	2	5	0	70	195.27	2	↓ MOL2 SDF SMILES Flexibase

54745226

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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)	0.89	4.44	-53.52	2	5	1	60	210.305	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	3.01	-9.23	1	5	0	56	209.297	3	↓ MOL2 SDF SMILES Flexibase

54745227

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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)	0.89	4.5	-54.24	2	5	1	60	210.305	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	3.07	-10.45	1	5	0	56	209.297	3	↓ MOL2 SDF SMILES Flexibase

54745228

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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)	0.89	4.5	-54.17	2	5	1	60	210.305	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	3.07	-10.4	1	5	0	56	209.297	3	↓ MOL2 SDF SMILES Flexibase

54745229

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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)	0.89	4.44	-53.56	2	5	1	60	210.305	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	3.01	-9.26	1	5	0	56	209.297	3	↓ MOL2 SDF SMILES Flexibase

54745230

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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)	1.27	5.3	-52.62	2	5	1	60	224.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	3.94	-7.49	1	5	0	56	223.324	4	↓ MOL2 SDF SMILES Flexibase

54745231

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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)	1.27	5.36	-53.38	2	5	1	60	224.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	4.01	-8.43	1	5	0	56	223.324	4	↓ MOL2 SDF SMILES Flexibase

54745232

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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)	1.27	5.36	-53.31	2	5	1	60	224.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	4.01	-8.37	1	5	0	56	223.324	4	↓ MOL2 SDF SMILES Flexibase

54745233

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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)	1.27	5.3	-52.61	2	5	1	60	224.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	3.94	-7.57	1	5	0	56	223.324	4	↓ MOL2 SDF SMILES Flexibase

54745234

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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)	1.77	6.05	-53.52	2	5	1	60	238.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.7	-7.32	1	5	0	56	237.351	5	↓ MOL2 SDF SMILES Flexibase

54745235

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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)	1.77	6.11	-54.27	2	5	1	60	238.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.77	-8.28	1	5	0	56	237.351	5	↓ MOL2 SDF SMILES Flexibase

54745236

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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)	1.77	6.11	-54.19	2	5	1	60	238.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.77	-8.17	1	5	0	56	237.351	5	↓ MOL2 SDF SMILES Flexibase

54745237

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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)	1.77	6.05	-53.52	2	5	1	60	238.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.7	-7.36	1	5	0	56	237.351	5	↓ MOL2 SDF SMILES Flexibase

54745238

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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)	1.57	5.82	-50.72	2	5	1	60	238.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	4.61	-9.05	1	5	0	56	237.351	4	↓ MOL2 SDF SMILES Flexibase

54745239

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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)	1.57	5.89	-51.58	2	5	1	60	238.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	4.68	-10.27	1	5	0	56	237.351	4	↓ MOL2 SDF SMILES Flexibase

54745240

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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)	1.57	5.88	-51.49	2	5	1	60	238.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	4.68	-10.28	1	5	0	56	237.351	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 100602
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 = 100602 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=100602&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": "100602"        

    });
</script>

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