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3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C38H28N2O8 Mutagenic:high Tumorigenic:low Reproductive Effective:high 3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC38H28N2O8
SmilesOC(CC(C(C1C(N2Cc(cc3)cc(C(c4c5cccc4)=O)c3C5=O)=O)C2=O)(C(O)=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C38H28N2O8/c41-29(42)19-38(37(47)48)31-30(32(39-38)24-15-12-22(13-16-24)11-10-21-6-2-1-3-7-21)35(45)40(36(31)46)20-23-14-17-27-28(18-23)34(44)26-9-5-4-8-25(26)33(27)43/h1-18,30-32,39H,19-20H2,(H,41,42)(H,47,48)
InChIKZYANPVOTPCBXTC-UHFFFAOYSA-N
TotalMolweight640.646
Molweight640.646
MonoisotopicMass640.184568
CLogP1.7791
CLogS-7.482
H Acceptors10
H Donors3
TotalSurfaceArea454.93
Relative PSA0.26257
PolarSurfaceArea158.15
Druglikeness4.0718
Mutagenichigh
Tumorigeniclow
Reproductive Effectivehigh
Irritanthigh
Nasty Functions
Shape Index0.47917
Fragments1
Non HAtoms48
NonCHAtoms10
Electronegative Atoms10
StereoCenters4
Rotatable Bond8
Rings Closures7
Small Rings7
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms9
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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