MolName : 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]-3-(1H-indol-2-yl)propanoic acid |
MolecularFormula : C30H24N2O9 |
Smiles : OC(C(Cc1cc(cccc2)c2[nH]1)NC(COc(cc1O)cc(OC=C2c(cc3)cc4c3OCCO4)c1C2=O)=O)=O |
InChI : InChI=1S/C30H24N2O9/c33-23-12-19(40-15-27(34)32-22(30(36)37)11-18-9-17-3-1-2-4-21(17)31-18)13-26-28(23)29(35)20(14-41-26)16-5-6-24-25(10-16)39-8-7-38-24/h1-6,9-10,12-14,22,31,33H,7-8,11,15H2,(H,32,34)(H,36,37)/t22-/m0/s1 |
InChIK : ZWZIAJINJRHTIX-QFIPXVFZSA-N |
TotalMolweight : 556.526 |
Molweight : 556.526 |
MonoisotopicMass : 556.148183 |
CLogP : 2.3357 |
CLogS : -5.123 |
H Acceptors : 11 |
H Donors : 4 |
TotalSurfaceArea : 399.61 |
Relative PSA : 0.32724 |
PolarSurfaceArea : 156.41 |
Druglikeness : -14.57 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56098 |
Fragments : 1 |
Non HAtoms : 41 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 21 |
Sp3Atoms : 11 |
Amides : 1 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |