4-[1,3,5,7-tetraoxo-2,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]pyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid

Formula:C48H28N2O9 Mutagenic:high Tumorigenic:high Reproductive Effective:none 4-[1,3,5,7-tetraoxo-2,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]pyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid is not a drug-like molecule.

MolName	4-[1,3,5,7-tetraoxo-2,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]pyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid
MolecularFormula	C48H28N2O9
Smiles	OC(c(cc1)ccc1C(c(c(C(N1c2ccc(/C=C/C(c3ccccc3)=O)cc2)=O)c(cc2C(N3c4ccc(/C=C/C(c5ccccc5)=O)cc4)=O)C1=O)c2C3=O)=O)=O
InChI	InChI=1S/C48H28N2O9/c51-38(30-7-3-1-4-8-30)25-15-28-11-21-34(22-12-28)49-44(54)36-27-37-41(42(40(36)46(49)56)43(53)32-17-19-33(20-18-32)48(58)59)47(57)50(45(37)55)35-23-13-29(14-24-35)16-26-39(52)31-9-5-2-6-10-31/h1-27H,(H,58,59)
InChIK	JEUSEZSAEFSHNO-UHFFFAOYSA-N
TotalMolweight	776.755
Molweight	776.755
MonoisotopicMass	776.179483
CLogP	7.2215
CLogS	-11.885
H Acceptors	11
H Donors	1
TotalSurfaceArea	567.01
Relative PSA	0.21961
PolarSurfaceArea	163.27
Druglikeness	2.4335
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.49153
Fragments	1
Non HAtoms	59
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	11
Rings Closures	8
Small Rings	8
Aromatic Rings	6
Aromatic Atoms	36
Sp3Atoms	1
Symmetricatoms	29
Amides	2
AcidicOxygens	1
StereoCon

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1 - 4-[1,3,5,7-tetraoxo-2,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]pyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid | 2 - 4-[1,3,5,7-tetraoxo-2,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]pyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid

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