ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

271

Analogs

897291
35133092
35133093

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Popular Name: Ethotoin Ethotoin

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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)	1.13	4.17	-7.86	1	4	0	49	204.229	2	↓ MOL2 SDF SMILES Flexibase

453

Analogs

896648

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Popular Name: Mephenytoin Mephenytoin

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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)	1.71	4.6	-7.6	1	4	0	49	218.256	2	↓ MOL2 SDF SMILES Flexibase

482

Analogs

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Popular Name: N-3 N-3

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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)	1.71	0.64	-7.52	1	4	0	49	218.256	2	↓ MOL2 SDF SMILES Flexibase

546

Analogs

11536302

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Popular Name: Nirvanol Nirvanol

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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	2.25	-7.46	2	4	0	58	204.229	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	-0.41	-44.33	1	4	-1	65	203.221	2	↓ MOL2 SDF SMILES Flexibase

550

Analogs

4213994

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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)	0.76	-1.31	-8.1	1	4	0	49	190.202	1	↓ MOL2 SDF SMILES Flexibase

71524800

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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	-0.93	-55.32	5	5	1	86	224.215	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	-3.89	-42.06	3	5	-1	91	222.199	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	-3.57	-45.45	4	5	0	92	223.207	2	↓ MOL2 SDF SMILES Flexibase

71524801

Analogs

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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	-0.86	-55.54	5	5	1	86	224.215	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	-4.13	-40.12	3	5	-1	91	222.199	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	-3.5	-45.93	4	5	0	92	223.207	2	↓ MOL2 SDF SMILES Flexibase

52870141

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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	6.18	-44.81	3	8	1	92	377.465	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.21	-17.44	2	8	0	91	376.457	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.11	-39.27	2	8	0	98	376.457	9	↓ MOL2 SDF SMILES Flexibase

52870144

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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	6.19	-44.42	3	8	1	92	377.465	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.22	-15.98	2	8	0	91	376.457	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.11	-40.69	2	8	0	98	376.457	9	↓ MOL2 SDF SMILES Flexibase

52879551

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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	5.68	-6.65	1	4	0	49	246.31	2	↓ MOL2 SDF SMILES Flexibase

52879553

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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	5.68	-6.64	1	4	0	49	246.31	2	↓ MOL2 SDF SMILES Flexibase

52889704

Analogs

45630768
45630770

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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)	2.19	6.22	-44.92	3	8	1	92	377.465	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.23	-17.49	2	8	0	91	376.457	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	5.14	-39.46	2	8	0	98	376.457	9	↓ MOL2 SDF SMILES Flexibase

52889706

Analogs

45630768
45630770

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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)	2.19	6.23	-44.58	3	8	1	92	377.465	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	5.14	-40.93	2	8	0	98	376.457	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.23	-16.11	2	8	0	91	376.457	9	↓ MOL2 SDF SMILES Flexibase

71588461

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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)	0.82	3.63	-46.41	2	6	-1	98	261.257	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	0.98	-107.04	1	6	-2	105	260.249	4	↓ MOL2 SDF SMILES Flexibase

71588462

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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)	0.82	3.72	-46.4	2	6	-1	98	261.257	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	1.07	-106.93	1	6	-2	105	260.249	4	↓ MOL2 SDF SMILES Flexibase

11536302

Analogs

34459174
546

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Popular Name: Nirvanol Nirvanol

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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	2.34	-7.44	2	4	0	58	204.229	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	-0.33	-44.3	1	4	-1	65	203.221	2	↓ MOL2 SDF SMILES Flexibase

19438646

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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	1.19	-9.49	2	5	0	67	274.198	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	-0.6	-39.26	1	5	-1	74	273.19	3	↓ MOL2 SDF SMILES Flexibase

19438648

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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	0.9	-10.88	2	5	0	67	274.198	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	-0.89	-41.04	1	5	-1	74	273.19	3	↓ MOL2 SDF SMILES Flexibase

19865536

Analogs

19865540

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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)	0.33	0.23	-13.08	2	6	0	77	236.227	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	-1.56	-46.85	1	6	-1	83	235.219	3	↓ MOL2 SDF SMILES Flexibase

19865540

Analogs

19865536

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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)	0.33	0.24	-13.3	2	6	0	77	236.227	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	-1.55	-46.93	1	6	-1	83	235.219	3	↓ MOL2 SDF SMILES Flexibase

53466050

Analogs

53118400
53118403
53142357
53142361

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	4.74	-16.37	1	6	0	84	338.429	7	↓ MOL2 SDF SMILES Flexibase

53466051

Analogs

53118400
53118403
53142357
53142361

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	4.65	-16.62	1	6	0	84	338.429	7	↓ MOL2 SDF SMILES Flexibase

71598340

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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)	1.85	2.47	-10.01	2	5	0	67	266.272	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	-0.35	-41.68	1	5	-1	74	265.264	3	↓ MOL2 SDF SMILES Flexibase

71598341

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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)	1.85	2.47	-10.07	2	5	0	67	266.272	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	-0.35	-41.87	1	5	-1	74	265.264	3	↓ MOL2 SDF SMILES Flexibase

53559406

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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)	2.77	9.52	-16.36	1	7	0	94	384.48	8	↓ MOL2 SDF SMILES Flexibase

53559411

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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)	2.77	9.5	-17.53	1	7	0	94	384.48	8	↓ MOL2 SDF SMILES Flexibase

53559414

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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)	2.77	9.54	-15.37	1	7	0	94	384.48	8	↓ MOL2 SDF SMILES Flexibase

53559418

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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)	2.77	9.52	-16.45	1	7	0	94	384.48	8	↓ MOL2 SDF SMILES Flexibase

53559738

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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	4.38	-16.68	1	6	0	84	338.429	6	↓ MOL2 SDF SMILES Flexibase

53559740

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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	4.36	-15.94	1	6	0	84	338.429	6	↓ MOL2 SDF SMILES Flexibase

53573287

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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)	2.99	7.7	-14.9	1	6	0	70	385.386	6	↓ MOL2 SDF SMILES Flexibase

53573290

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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)	2.99	7.69	-16.15	1	6	0	70	385.386	6	↓ MOL2 SDF SMILES Flexibase

53573448

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53143073

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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)	2.12	4.08	-16.68	1	6	0	84	338.429	5	↓ MOL2 SDF SMILES Flexibase

53573450

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53143073

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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)	2.12	4.07	-15.85	1	6	0	84	338.429	5	↓ MOL2 SDF SMILES Flexibase

53634742

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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)	0.77	2.2	-16.89	1	6	0	84	314.338	4	↓ MOL2 SDF SMILES Flexibase

53634744

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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)	0.77	2.21	-17.71	1	6	0	84	314.338	4	↓ MOL2 SDF SMILES Flexibase

53636487

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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)	1.41	2.76	-16.35	1	6	0	84	375.244	4	↓ MOL2 SDF SMILES Flexibase

53636489

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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)	1.41	2.76	-17.12	1	6	0	84	375.244	4	↓ MOL2 SDF SMILES Flexibase

36640900

Analogs

36800520
36800521
36800522
36800523
9954913

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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)	1.40	5	-26.07	3	9	0	131	371.397	4	↓ MOL2 SDF SMILES Flexibase

36640902

Analogs

36800520
36800521
36800522
36800523
9954913

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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)	1.40	5.01	-25.15	3	9	0	131	371.397	4	↓ MOL2 SDF SMILES Flexibase

36640904

Analogs

36800520
36800521
36800522
36800523
9954913

Draw Identity 99% 90% 80% 70%

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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	4.74	-26.91	3	9	0	131	357.37	4	↓ MOL2 SDF SMILES Flexibase

36640906

Analogs

36800520
36800521
36800522
36800523
9954913

Draw Identity 99% 90% 80% 70%

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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	4.74	-26.06	3	9	0	131	357.37	4	↓ MOL2 SDF SMILES Flexibase

36640925

Analogs

36640927
36640929
36640931
36848457
36848458

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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	6.02	-16.78	2	7	0	102	342.399	5	↓ MOL2 SDF SMILES Flexibase

36640927

Analogs

36640929
36640931
36848457
36848458
36848459

Draw Identity 99% 90% 80% 70%

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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	5.74	-16.61	2	7	0	102	342.399	5	↓ MOL2 SDF SMILES Flexibase

36640929

Analogs

36640931
36848457
36848458
36848459
36848460

Draw Identity 99% 90% 80% 70%

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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	6.02	-16.15	2	7	0	102	342.399	5	↓ MOL2 SDF SMILES Flexibase

36640931

Analogs

36848457
36848458
36848459
36848460
36848473

Draw Identity 99% 90% 80% 70%

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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	5.74	-15.96	2	7	0	102	342.399	5	↓ MOL2 SDF SMILES Flexibase

36641009

Analogs

36641011
53140657
53140660

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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	4.93	-13.27	2	6	0	79	361.295	6	↓ MOL2 SDF SMILES Flexibase

36641011

Analogs

53140657
53140660
36641009

Draw Identity 99% 90% 80% 70%

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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	4.83	-12.4	2	6	0	79	361.295	6	↓ MOL2 SDF SMILES Flexibase

53674134

Analogs

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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	6.12	-7.23	1	4	0	49	246.31	4	↓ MOL2 SDF SMILES Flexibase

53674137

Analogs

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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	6.12	-7.03	1	4	0	49	246.31	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 213
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 = 213 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=213&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": "213"        

    });
</script>

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