(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoate

Formula:C22H16N2O7Br Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoate is not a drug-like molecule.

MolName	(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoate
MolecularFormula	C22H16N2O7Br
Smiles	[O-]C(/C=C/C(N(Cc(cc1)cc2c1OCO2)[C@@H](CC(N1c(cc2)ccc2Br)=O)C1=O)=O)=O
InChI	InChI=1S/C22H17BrN2O7/c23-14-2-4-15(5-3-14)25-20(27)10-16(22(25)30)24(19(26)7-8-21(28)29)11-13-1-6-17-18(9-13)32-12-31-17/h1-9,16H,10-12H2,(H,28,29)/p-1/t16-/m1/s1
InChIK	KHASLEHJBLISQP-MRXNPFEDSA-M
TotalMolweight	500.28
Molweight	500.28
MonoisotopicMass	499.014089
CLogP	0.0020005
CLogS	-4.47
H Acceptors	9
TotalSurfaceArea	324.06
Relative PSA	0.28865
PolarSurfaceArea	116.28
Druglikeness	1.8538
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.46875
Fragments	1
Non HAtoms	32
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	2
Amides	2
AcidicOxygens	1
StereoCon	this enantiomer

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1 - (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoate | 2 - (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoate

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