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

MolecularFormula : C34H29NO6

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1OCc1ccccc1)N(CCc1ccccc1)C1=O)/C1=O

InChI : InChI=1S/C34H29NO6/c36-32(26-13-16-28-29(21-26)40-20-19-39-28)30-31(35(34(38)33(30)37)18-17-23-7-3-1-4-8-23)25-11-14-27(15-12-25)41-22-24-9-5-2-6-10-24/h1-16,21,31,36H,17-20,22H2/t31-/m0/s1

InChIK : PXVOAOIZUIXCAX-HKBQPEDESA-N

TotalMolweight : 547.605

Molweight : 547.605

MonoisotopicMass : 547.199489

CLogP : 5.1142

CLogS : -5.106

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 411.91

Relative PSA : 0.17657

PolarSurfaceArea : 85.3

Druglikeness : -6.3867

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.46341

Fragments : 1

Non HAtoms : 41

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 8

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 24

Sp3Atoms : 10

Symmetricatoms : 6

Amides : 1

StereoCon : racemate