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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

Formula:C32H29N3O6 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
MolecularFormulaC32H29N3O6
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(CCCn1cncc1)C1=O)/C1=O
InChIInChI=1S/C32H29N3O6/c36-30(24-10-11-26-27(19-24)40-17-16-39-26)28-29(35(32(38)31(28)37)14-5-13-34-15-12-33-21-34)23-8-4-9-25(18-23)41-20-22-6-2-1-3-7-22/h1-4,6-12,15,18-19,21,29,36H,5,13-14,16-17,20H2/t29-/m0/s1
InChIKLPEFLPRINMICQQ-LJAQVGFWSA-N
TotalMolweight551.597
Molweight551.597
MonoisotopicMass551.205637
CLogP3.3581
CLogS-3.356
H Acceptors9
H Donors1
TotalSurfaceArea413.63
Relative PSA0.21896
PolarSurfaceArea103.12
Druglikeness-4.9692
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.43902
Fragments1
Non HAtoms41
NonCHAtoms9
Electronegative Atoms9
StereoCenters1
Rotatable Bond9
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms11
Symmetricatoms2
Amides1
Aromatic Nitrogens2
BasicNitrogens1
StereoConracemate

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