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MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-1-(2-phenylethyl)pyrrolidine-2,3-dione

MolecularFormula : C27H23NO5

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccccc1)N(CCc1ccccc1)C1=O)/C1=O

InChI : InChI=1S/C27H23NO5/c29-25(20-11-12-21-22(17-20)33-16-15-32-21)23-24(19-9-5-2-6-10-19)28(27(31)26(23)30)14-13-18-7-3-1-4-8-18/h1-12,17,24,29H,13-16H2/t24-/m0/s1

InChIK : XAQMSBZBCBDDOU-DEOSSOPVSA-N

TotalMolweight : 441.482

Molweight : 441.482

MonoisotopicMass : 441.157624

CLogP : 3.7661

CLogS : -3.765

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 328.39

Relative PSA : 0.19102

PolarSurfaceArea : 76.07

Druglikeness : -6.3867

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.48485

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 6

Electronegative Atoms : 6

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 8

Symmetricatoms : 4

Amides : 1

StereoCon : racemate