[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl] (2R)-2-amino-3-phenylpropanoate

Formula:C27H23NO7 Mutagenic:high Tumorigenic:none Reproductive Effective:none [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl] (2R)-2-amino-3-phenylpropanoate is a drug-like molecule.

MolName	[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl] (2R)-2-amino-3-phenylpropanoate
MolecularFormula	C27H23NO7
Smiles	N[C@H](Cc1ccccc1)C(Oc(cc1O)cc(OC=C2c(cc3)cc4c3OCCCO4)c1C2=O)=O
InChI	InChI=1S/C27H23NO7/c28-20(11-16-5-2-1-3-6-16)27(31)35-18-13-21(29)25-24(14-18)34-15-19(26(25)30)17-7-8-22-23(12-17)33-10-4-9-32-22/h1-3,5-8,12-15,20,29H,4,9-11,28H2/t20-/m1/s1
InChIK	PAXNVPZJVMRVBU-HXUWFJFHSA-N
TotalMolweight	473.48
Molweight	473.48
MonoisotopicMass	473.147454
CLogP	3.1028
CLogS	-5.153
H Acceptors	8
H Donors	2
TotalSurfaceArea	348.4
Relative PSA	0.2711
PolarSurfaceArea	117.31
Druglikeness	-14.932
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.57143
Fragments	1
Non HAtoms	35
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	1
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	11
Symmetricatoms	2
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon	this enantiomer

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1 - [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl] (2R)-2-amino-3-phenylpropanoate | 2 - [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl] (2R)-2-amino-3-phenylpropanoate

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