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(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenylmethoxyphenyl)pyrrolidin-3-ylidene]methanolate

Formula:C33H34N2O7 Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenylmethoxyphenyl)pyrrolidin-3-ylidene]methanolate is not a drug-like molecule.
MolName(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenylmethoxyphenyl)pyrrolidin-3-ylidene]methanolate
MolecularFormulaC33H34N2O7
Smiles[O-]/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(CCC[NH+]1CCOCC1)C1=O)/C1=O
InChIInChI=1S/C33H34N2O7/c36-31(25-10-11-27-28(21-25)41-19-18-40-27)29-30(24-8-4-9-26(20-24)42-22-23-6-2-1-3-7-23)35(33(38)32(29)37)13-5-12-34-14-16-39-17-15-34/h1-4,6-11,20-21,30,36H,5,12-19,22H2/t30-/m0/s1
InChIKOWYYVOJFCGEUFG-PMERELPUSA-N
TotalMolweight570.64
Molweight570.64
MonoisotopicMass570.236603
CLogP-0.7965
CLogS-3.431
H Acceptors9
H Donors1
TotalSurfaceArea442.97
Relative PSA0.22914
PolarSurfaceArea101.8
Druglikeness-8.2758
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.42857
Fragments1
Non HAtoms42
NonCHAtoms9
Electronegative Atoms9
StereoCenters1
Rotatable Bond9
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms17
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
StereoConracemate

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