UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-acetylphenyl) (4-acetylphenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.44 5.43 -20.61 0 8 0 107 407.325 9 ↓

Analogs

10508729
10508729
10508821
10508821
22134250
22134250

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Popular Name: p-tolyl p-tolyl

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.99 5.36 -16.19 0 7 0 90 379.315 8 ↓

Analogs

10508821
10508821
22134250
22134250
10508720
10508720

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Popular Name: m-tolyl m-tolyl

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.97 5.35 -16.31 0 7 0 90 379.315 8 ↓

Analogs

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Popular Name: (4-fluorophenyl) (4-fluorophenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.71 5.78 -15.86 0 7 0 90 383.278 8 ↓

Analogs

22134250
22134250
10508720
10508720
10508729
10508729

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Popular Name: phenyl phenyl

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.54 5.03 -16.28 0 7 0 90 365.288 8 ↓

Analogs

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Popular Name: (4-cyanophenyl) (4-cyanophenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 6.43 -18.02 0 8 0 114 390.298 8 ↓

Analogs

22764916
22764916

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Popular Name: (2-methoxyphenyl) (2-methoxyphenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.16 5.26 -18.49 0 8 0 99 395.314 9 ↓

Analogs

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.71 6.17 -18.85 0 9 0 116 423.324 10 ↓

Analogs

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Popular Name: (4-propanoylphenyl) (4-propanoylphenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.94 5.55 -20.21 0 8 0 107 421.352 10 ↓

Analogs

4541920
4541920

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Popular Name: ethyl ethyl

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.40 5.44 -14.53 0 5 0 76 416.26 8 ↓

Analogs

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Popular Name: [4-[(2-methylsulfanylacetyl)amino]phenyl] [4-[(2-methylsulfanylacetyl)amin…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.39 10.28 -16.57 1 4 0 55 363.385 7 ↓

Analogs

33569900
33569900
40883581
40883581
8557250
8557250
8557253
8557253

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Popular Name: 2,4-di-tert-butylphenyl 3-(4-methylphenyl)acrylate 2,4-di-tert-butylphenyl 3-(4-met…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.42 5.83 -6.16 0 2 0 26 350.502 6 ↓

Analogs

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Popular Name: (4-acetamidophenyl) (4-acetamidophenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 9.38 -14.18 1 4 0 55 295.338 5 ↓

Analogs

36672455
36672455

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Popular Name: [2-methoxy-4-[(E)-3-methoxy-3-oxo-prop-1-enyl]phenyl] [2-methoxy-4-[(E)-3-methoxy-3-ox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.01 11.94 -14.92 0 6 0 71 382.412 10 ↓

Analogs

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Popular Name: [2-methoxy-4-[(E)-3-methoxy-3-oxo-prop-1-enyl]phenyl] [2-methoxy-4-[(E)-3-methoxy-3-ox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.01 11.27 -18.12 0 7 0 80 434.391 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-methoxy-4-[(E)-3-methoxy-3-oxo-prop-1-enyl]phenyl] [2-methoxy-4-[(E)-3-methoxy-3-ox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.06 11.69 -14.7 0 6 0 71 382.412 9 ↓

Analogs

10508957
10508957

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Popular Name: [2-methoxy-4-[(E)-3-methoxy-3-oxo-prop-1-enyl]phenyl] [2-methoxy-4-[(E)-3-methoxy-3-ox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.72 11.75 -21.56 0 10 0 126 479.388 12 ↓

Analogs

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Popular Name: [2-methoxy-4-[(E)-3-methoxy-3-oxo-prop-1-enyl]phenyl] [2-methoxy-4-[(E)-3-methoxy-3-ox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.20 11.28 -15.97 0 6 0 71 404.365 10 ↓

Analogs

34627251
34627251

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Popular Name: phenyl phenyl

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 7.72 -9.1 2 3 0 52 239.274 4 ↓

Analogs

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Popular Name: [4-(methanesulfonamido)phenyl] [4-(methanesulfonamido)phenyl]

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.86 6.74 -46.02 0 5 -1 75 316.358 6 ↓
Mid Mid (pH 6-8) 2.86 6.58 -14.85 1 5 0 72 317.366 6 ↓

Analogs

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Popular Name: phenyl phenyl

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 7.49 -10.9 1 3 0 47 272.275 5 ↓

Analogs

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Popular Name: (3-vinylphenyl) (3-vinylphenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.19 10.36 -14.84 2 4 0 69 365.404 8 ↓

Analogs

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Popular Name: (2-chloro-4-cyano-phenyl) (2-chloro-4-cyano-phenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.28 11.58 -12.33 0 5 0 69 369.804 8 ↓

Analogs

4290893
4290893
4291101
4291101
4291103
4291103
5716330
5716330
5716342
5716342

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Popular Name: (E)-2-cyano-3-[4-[(E)-3-(3,4-dimethoxyphenyl)acryloyl]oxy-3-methoxy-phenyl]acrylic-acid-ethyl-ester (E)-2-cyano-3-[4-[(E)-3-(3,4-dim…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.56 6.29 -17.52 0 8 0 104 437.448 11 ↓

Analogs

4290903
4290903
5716345
5716345
5716348
5716348
40853313
40853313
40864655
40864655

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Popular Name: [4-(2-cyano-2-ethoxycarbonyl-vinyl)-2-methoxy-phenyl] [4-(2-cyano-2-ethoxycarbonyl-vin…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.65 7.36 -18.34 0 9 0 127 476.485 12 ↓

Analogs

5379188
5379188
5379191
5379191

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Popular Name: (E)-3-(2-chlorophenyl)acrylic-acid-[4-[(E)-2-cyanovinyl]-2-methoxy-phenyl]-ester (E)-3-(2-chlorophenyl)acrylic-ac…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.18 5.14 -15.09 0 4 0 59 339.778 6 ↓

Analogs

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Popular Name: (E)-2-cyano-3-[3-[(E)-3-(3-nitrophenyl)acryloyl]oxyphenyl]acrylic-acid-methyl-ester (E)-2-cyano-3-[3-[(E)-3-(3-nitro…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 6.28 -19.34 0 8 0 122 378.34 8 ↓

Analogs

40926932
40926932
40927179
40927179
40927336
40927336
40928708
40928708

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.85 5.85 -14.37 0 6 0 85 391.423 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[(E)-3-(4-chlorophenyl)-2-cyano-acryloyl]oxyphenyl]-2-cyano-acrylic-acid-methyl-ester (E)-3-[3-[(E)-3-(4-chlorophenyl)…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.32 6.6 -17.38 0 6 0 100 392.798 7 ↓

Analogs

40926935
40926935
40927182
40927182
40927339
40927339
40928711
40928711

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Popular Name: (E)-3-(4-butoxyphenyl)-2-cyano-acrylic-acid-[3-[(E)-2-cyano-3-ethoxy-3-keto-prop-1-enyl]phenyl]-este (E)-3-(4-butoxyphenyl)-2-cyano-a…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.51 6.96 -17.73 0 7 0 109 444.487 12 ↓

Analogs

31976047
31976047
31976055
31976055
31976076
31976076

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Popular Name: 2-propenoic acid, 3-phenyl-, 3-formylphenyl ester 2-propenoic acid, 3-phenyl-, 3-f…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 9.69 -12.72 0 3 0 43 252.269 5 ↓

Analogs

31976047
31976047
31976060
31976060
31976072
31976072
31976076
31976076

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Popular Name: 2-propenoic acid, 3-(4-methoxyphenyl)-, 3-formylphenyl ester 2-propenoic acid, 3-(4-methoxyph…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.45 8.97 -15.15 0 4 0 53 282.295 6 ↓

Analogs

6259711
6259711

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Popular Name: 2-propenoic acid, 3-(4-fluorophenyl)-, 3-formylphenyl ester 2-propenoic acid, 3-(4-fluorophe…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.56 9.76 -13.01 0 3 0 43 270.259 5 ↓

Analogs

31976047
31976047
31976055
31976055
31976076
31976076

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Popular Name: 2-propenoic acid, 3-(4-methylphenyl)-, 3-formylphenyl ester 2-propenoic acid, 3-(4-methylphe…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 10.37 -12.68 0 3 0 43 266.296 5 ↓

Analogs

31976040
31976040
31976051
31976051
31976062
31976062
31976071
31976071

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Popular Name: 2-propenoic acid, 3-phenyl-, 2-formylphenyl ester 2-propenoic acid, 3-phenyl-, 2-f…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 10.54 -13.35 0 3 0 43 252.269 5 ↓

Analogs

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Popular Name: (4-cyano-2-ethoxy-phenyl) (4-cyano-2-ethoxy-phenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.31 11.73 -13.92 0 7 0 105 338.319 7 ↓

Analogs

7668325
7668325

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.79 11.25 -12.92 0 5 0 62 326.348 8 ↓

Analogs

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Popular Name: (2-ethoxyphenyl) (2-ethoxyphenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.18 11.67 -14.73 0 6 0 81 347.754 7 ↓

Analogs

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Popular Name: (2-ethoxyphenyl) (2-ethoxyphenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 11.2 -17.94 0 6 0 81 313.309 7 ↓

Analogs

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Popular Name: (5-fluoro-2-nitro-phenyl) (5-fluoro-2-nitro-phenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.70 11.14 -13.8 0 7 0 91 361.325 8 ↓

Analogs

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Popular Name: (5-fluoro-2-nitro-phenyl) (5-fluoro-2-nitro-phenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.51 11.79 -12.42 0 7 0 91 395.77 8 ↓

Analogs

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Popular Name: (5-fluoro-2-nitro-phenyl) (5-fluoro-2-nitro-phenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.97 11.72 -13.78 0 7 0 91 373.336 9 ↓

Analogs

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 11.67 -13.64 0 7 0 98 345.282 7 ↓

Analogs

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Popular Name: (5-fluoro-2-nitro-phenyl) (5-fluoro-2-nitro-phenyl)

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.21 11.94 -13.5 0 7 0 91 375.352 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-fluoro-2-nitro-phenyl) (5-fluoro-2-nitro-phenyl)

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Activity (Go SEA)

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 11.05 -12.58 0 5 0 72 305.236 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-fluoro-2-nitro-phenyl) (5-fluoro-2-nitro-phenyl)

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.30 11 -11.87 0 6 0 81 396.168 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-fluoro-2-nitro-phenyl) (5-fluoro-2-nitro-phenyl)

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.89 11.3 -12.84 0 6 0 81 331.299 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-fluoro-2-nitro-phenyl) (5-fluoro-2-nitro-phenyl)

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.11 11.67 -10.51 0 5 0 72 301.273 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-fluoro-2-nitro-phenyl) (5-fluoro-2-nitro-phenyl)

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 11.54 -10.52 0 5 0 72 321.691 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-acetyl-2-methoxy-phenyl) (4-acetyl-2-methoxy-phenyl)

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.68 11.19 -18.72 0 7 0 98 375.764 7 ↓

Parameters Provided:

ring.id = 9603
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 = 9603 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=9603&filter.purchasability=annotated

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