2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid

Formula:C26H22N2O6 Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid is a drug-like molecule.

MolName	2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
MolecularFormula	C26H22N2O6
Smiles	OC(C(Cc1ccccc1)NC(/C(/NC(c1ccccc1)=O)=C\c(cc1)cc2c1OCO2)=O)=O
InChI	InChI=1S/C26H22N2O6/c29-24(19-9-5-2-6-10-19)27-20(14-18-11-12-22-23(15-18)34-16-33-22)25(30)28-21(26(31)32)13-17-7-3-1-4-8-17/h1-12,14-15,21H,13,16H2,(H,27,29)(H,28,30)(H,31,32)/t21-/m0/s1
InChIK	NBJDZVUCKQAJHG-NRFANRHFSA-N
TotalMolweight	458.469
Molweight	458.469
MonoisotopicMass	458.147788
CLogP	3.7577
CLogS	-5.365
H Acceptors	8
H Donors	3
TotalSurfaceArea	346.53
Relative PSA	0.27455
PolarSurfaceArea	113.96
Druglikeness	-7.735
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.44118
Fragments	1
Non HAtoms	34
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	1
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	6
Symmetricatoms	4
Amides	2
AcidicOxygens	1
StereoCon	racemate

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1 - 2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid | 2 - 2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid

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