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

Formula:C33H34N2O7 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-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-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
MolecularFormulaC33H34N2O7
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1OCc1ccccc1)N(CCCN1CCOCC1)C1=O)/C1=O
InChIInChI=1S/C33H34N2O7/c36-31(25-9-12-27-28(21-25)41-20-19-40-27)29-30(24-7-10-26(11-8-24)42-22-23-5-2-1-3-6-23)35(33(38)32(29)37)14-4-13-34-15-17-39-18-16-34/h1-3,5-12,21,30,36H,4,13-20,22H2/t30-/m0/s1
InChIKQNPPEEXRTOFHNH-PMERELPUSA-N
TotalMolweight570.64
Molweight570.64
MonoisotopicMass570.236603
CLogP3.3892
CLogS-3.431
H Acceptors9
H Donors1
TotalSurfaceArea427.75
Relative PSA0.20171
PolarSurfaceArea97.77
Druglikeness-6.0672
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.45238
Fragments1
Non HAtoms42
NonCHAtoms9
Electronegative Atoms9
StereoCenters1
Rotatable Bond9
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms17
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
StereoConracemate

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