MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione |
MolecularFormula : C32H26N2O6 |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(Cc1ccncc1)C1=O)/C1=O |
InChI : InChI=1S/C32H26N2O6/c35-30(24-9-10-26-27(18-24)39-16-15-38-26)28-29(34(32(37)31(28)36)19-21-11-13-33-14-12-21)23-7-4-8-25(17-23)40-20-22-5-2-1-3-6-22/h1-14,17-18,29,35H,15-16,19-20H2/t29-/m0/s1 |
InChIK : OWQCBAXSNNEIFG-LJAQVGFWSA-N |
TotalMolweight : 534.566 |
Molweight : 534.566 |
MonoisotopicMass : 534.179088 |
CLogP : 3.6832 |
CLogS : -4.199 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 396.91 |
Relative PSA : 0.21088 |
PolarSurfaceArea : 98.19 |
Druglikeness : -6.5779 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45 |
Fragments : 1 |
Non HAtoms : 40 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |