(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]amino]-4-oxobut-2-enoate

Formula:C22H17N2O7 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]amino]-4-oxobut-2-enoate is a drug-like molecule.

MolName	(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]amino]-4-oxobut-2-enoate
MolecularFormula	C22H17N2O7
Smiles	[O-]C(/C=C/C(N(Cc(cc1)cc2c1OCO2)[C@H](CC(N1c2ccccc2)=O)C1=O)=O)=O
InChI	InChI=1S/C22H18N2O7/c25-19(8-9-21(27)28)23(12-14-6-7-17-18(10-14)31-13-30-17)16-11-20(26)24(22(16)29)15-4-2-1-3-5-15/h1-10,16H,11-13H2,(H,27,28)/p-1/t16-/m1/s1
InChIK	LINZWRYGUMIPNB-MRXNPFEDSA-M
TotalMolweight	421.384
Molweight	421.384
MonoisotopicMass	421.103578
CLogP	-0.7232
CLogS	-3.636
H Acceptors	9
TotalSurfaceArea	305.43
Relative PSA	0.30626
PolarSurfaceArea	116.28
Druglikeness	3.6438
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.45161
Fragments	1
Non HAtoms	31
NonCHAtoms	9
Electronegative Atoms	9
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-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]amino]-4-oxobut-2-enoate | 2 - (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]amino]-4-oxobut-2-enoate

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