ZINC 12

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)	2.05	6.47	-26.37	3	4	1	57	232.307	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.98	-8.1	2	4	0	55	231.299	3	↓ MOL2 SDF SMILES Flexibase

52812693

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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)	1.83	5.61	-25.35	3	4	1	57	218.28	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	5.16	-8.47	2	4	0	55	217.272	3	↓ MOL2 SDF SMILES Flexibase

52812716

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	4.44	-27.59	4	4	1	65	218.28	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	4.09	-5.83	3	4	0	64	217.272	3	↓ MOL2 SDF SMILES Flexibase

52812717

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	4.44	-27.61	4	4	1	65	218.28	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	4.09	-5.8	3	4	0	64	217.272	3	↓ MOL2 SDF SMILES Flexibase

52813006

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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)	2.20	6.3	-27.86	3	4	1	57	232.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	5.83	-5.61	2	4	0	55	231.299	4	↓ MOL2 SDF SMILES Flexibase

52813136

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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)	2.36	5.26	-27.66	4	4	1	65	232.307	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	4.91	-5.93	3	4	0	64	231.299	3	↓ MOL2 SDF SMILES Flexibase

52813137

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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)	2.36	5.26	-27.69	4	4	1	65	232.307	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	4.91	-5.92	3	4	0	64	231.299	3	↓ MOL2 SDF SMILES Flexibase

52928084

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Popular Name: methyl methyl

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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)	1.90	6.34	-8.93	1	5	0	64	246.266	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	6.7	-37.74	2	5	1	66	247.274	5	↓ MOL2 SDF SMILES Flexibase

52928088

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Popular Name: methyl methyl

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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)	1.90	6.36	-8.98	1	5	0	64	246.266	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	6.69	-37.8	2	5	1	66	247.274	5	↓ MOL2 SDF SMILES Flexibase

19432386

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43396139
43396659

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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)	1.30	3.82	-15.05	3	4	0	64	233.296	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	4.17	-48.38	4	4	1	65	234.304	4	↓ MOL2 SDF SMILES Flexibase

19990858

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36226353
39956782
39956783
39956784
39956785

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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)	1.46	5.48	-9.63	1	6	0	84	219.2	4	↓ MOL2 SDF SMILES Flexibase

19990936

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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)	3.01	5.68	-3.83	1	3	0	38	243.093	3	↓ MOL2 SDF SMILES Flexibase

20000844

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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)	2.18	5.18	-5.23	1	3	0	38	208.648	3	↓ MOL2 SDF SMILES Flexibase

12402946

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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)	1.55	-0.33	-29.85	2	3	1	39	175.211	3	↓ MOL2 SDF SMILES Flexibase

37066676

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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)	2.57	4.34	-6.08	3	5	0	73	261.325	5	↓ MOL2 SDF SMILES Flexibase

37066677

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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)	2.51	3.22	-6.83	3	5	0	73	261.325	6	↓ MOL2 SDF SMILES Flexibase

37066679

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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	2.52	-6.98	3	5	0	73	247.298	6	↓ MOL2 SDF SMILES Flexibase

37066680

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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)	2.12	2.65	-6.9	3	5	0	73	247.298	5	↓ MOL2 SDF SMILES Flexibase

37066681

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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)	1.76	1.73	-7.14	3	5	0	73	233.271	5	↓ MOL2 SDF SMILES Flexibase

37066682

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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)	1.39	0.78	-7.23	3	5	0	73	219.244	4	↓ MOL2 SDF SMILES Flexibase

54700467

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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	4.71	-5.99	1	3	0	38	192.193	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	5.08	-34.17	2	3	1	39	193.201	3	↓ MOL2 SDF SMILES Flexibase

54700596

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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)	2.23	5.53	-5.78	1	3	0	38	206.22	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	5.88	-33.91	2	3	1	39	207.228	3	↓ MOL2 SDF SMILES Flexibase

54700597

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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)	2.23	5.53	-5.82	1	3	0	38	206.22	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	5.88	-33.92	2	3	1	39	207.228	3	↓ MOL2 SDF SMILES Flexibase

54700701

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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)	2.45	6.35	-6.02	1	3	0	38	220.247	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	6.7	-34.11	2	3	1	39	221.255	3	↓ MOL2 SDF SMILES Flexibase

54700702

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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)	2.45	6.35	-6.02	1	3	0	38	220.247	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	6.7	-34.1	2	3	1	39	221.255	3	↓ MOL2 SDF SMILES Flexibase

54700940

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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)	1.89	5.53	-6.17	1	3	0	38	206.22	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	5.9	-34.26	2	3	1	39	207.228	3	↓ MOL2 SDF SMILES Flexibase

41211657

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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)	0.69	2.83	-45.11	4	4	1	66	204.253	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	3.2	-101.15	5	4	2	67	205.261	4	↓ MOL2 SDF SMILES Flexibase

48935113

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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)	1.36	5.72	-7.73	1	7	0	108	244.21	4	↓ MOL2 SDF SMILES Flexibase

48936494

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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)	1.92	6.54	-7.41	1	7	0	108	258.237	4	↓ MOL2 SDF SMILES Flexibase

48936498

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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)	1.92	6.54	-7.43	1	7	0	108	258.237	4	↓ MOL2 SDF SMILES Flexibase

48936586

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	7.36	-7.54	1	7	0	108	272.264	4	↓ MOL2 SDF SMILES Flexibase

48936590

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	7.36	-7.54	1	7	0	108	272.264	4	↓ MOL2 SDF SMILES Flexibase

49226006

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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)	2.52	7.38	-43.74	1	5	-1	78	279.703	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	7.72	-37.58	2	5	0	79	280.711	4	↓ MOL2 SDF SMILES Flexibase

49226010

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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)	2.52	7.39	-43.78	1	5	-1	78	279.703	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	7.73	-37.57	2	5	0	79	280.711	4	↓ MOL2 SDF SMILES Flexibase

49226022

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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)	2.99	6.79	-54.46	1	5	-1	78	279.703	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	7.22	-34.56	2	5	0	79	280.711	4	↓ MOL2 SDF SMILES Flexibase

49226026

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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)	2.99	6.81	-54.46	1	5	-1	78	279.703	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	7.23	-34.53	2	5	0	79	280.711	4	↓ MOL2 SDF SMILES Flexibase

49226038

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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)	3.22	6.83	-42.25	1	5	-1	78	279.703	4	↓ MOL2 SDF SMILES Flexibase

49226041

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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)	3.22	6.84	-42.28	1	5	-1	78	279.703	4	↓ MOL2 SDF SMILES Flexibase

49231100

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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)	3.26	7.6	-6.96	1	6	0	84	281.699	4	↓ MOL2 SDF SMILES Flexibase

49231103

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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)	3.26	7.62	-6.94	1	6	0	84	281.699	4	↓ MOL2 SDF SMILES Flexibase

49231112

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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)	2.84	5.8	-8.53	1	3	0	38	220.247	3	↓ MOL2 SDF SMILES Flexibase

49231114

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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)	2.84	5.8	-8.52	1	3	0	38	220.247	3	↓ MOL2 SDF SMILES Flexibase

49236391

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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	7.78	-8.72	0	6	0	75	247.254	4	↓ MOL2 SDF SMILES Flexibase

42107559

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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)	2.64	8.21	-8.88	0	6	0	75	312.123	4	↓ MOL2 SDF SMILES Flexibase

42107567

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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)	2.86	7.86	-7.86	0	6	0	75	312.123	4	↓ MOL2 SDF SMILES Flexibase

42138398

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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)	-0.05	-0.36	-11.82	5	6	0	107	232.243	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.05	0.01	-36.28	6	6	1	108	233.251	4	↓ MOL2 SDF SMILES Flexibase

42139072

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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)	0.42	2.43	-12.26	4	6	0	98	260.297	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	2.89	-33.93	5	6	1	100	261.305	4	↓ MOL2 SDF SMILES Flexibase

42139075

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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)	0.20	1.61	-11.83	4	6	0	98	246.27	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	2.07	-33.82	5	6	1	100	247.278	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22436
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 = 22436 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22436&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": "22436"        

    });
</script>

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