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

Formula:C26H27N3O8 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.

MolName	(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
MolecularFormula	C26H27N3O8
Smiles	[O-][N+](c1cc([C@@H](/C(/C2=O)=C(/c(cc3)cc4c3OCCO4)\O)N(CCCN3CCOCC3)C2=O)ccc1)=O
InChI	InChI=1S/C26H27N3O8/c30-24(18-5-6-20-21(16-18)37-14-13-36-20)22-23(17-3-1-4-19(15-17)29(33)34)28(26(32)25(22)31)8-2-7-27-9-11-35-12-10-27/h1,3-6,15-16,23,30H,2,7-14H2/t23-/m0/s1
InChIK	DPDGPEHYIAUAIG-QHCPKHFHSA-N
TotalMolweight	509.513
Molweight	509.513
MonoisotopicMass	509.179817
CLogP	0.193
CLogS	-2.55
H Acceptors	11
H Donors	1
TotalSurfaceArea	367.9
Relative PSA	0.29002
PolarSurfaceArea	134.36
Druglikeness	-11.094
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.45946
Fragments	1
Non HAtoms	37
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	1
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	16
Symmetricatoms	2
Amides	1
Amines	1
AlkylAmines	1
BasicNitrogens	1
AcidicOxygens	1
StereoCon	this enantiomer

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

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