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

Formula:C45H33N3O6 Mutagenic:high Tumorigenic:low Reproductive Effective:high 5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(1H-indol-3-ylmethyl)-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.
MolName5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC45H33N3O6
SmilesOC(C(Cc1c[nH]c2c1cccc2)(C(C1C(N2Cc(cc3)cc(C(c4c5cccc4)=O)c3C5=O)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C45H33N3O6/c49-40-32-11-4-5-12-33(32)41(50)35-22-28(18-21-34(35)40)25-48-42(51)37-38(43(48)52)45(44(53)54,23-30-24-46-36-13-7-6-10-31(30)36)47-39(37)29-19-16-27(17-20-29)15-14-26-8-2-1-3-9-26/h1-22,24,37-39,46-47H,23,25H2,(H,53,54)
InChIKLQACXXSXJKVVFJ-UHFFFAOYSA-N
TotalMolweight711.772
Molweight711.772
MonoisotopicMass711.236937
CLogP4.0823
CLogS-9.397
H Acceptors9
H Donors3
TotalSurfaceArea514.76
Relative PSA0.20845
PolarSurfaceArea136.64
Druglikeness3.7574
Mutagenichigh
Tumorigeniclow
Reproductive Effectivehigh
Irritanthigh
Nasty Functions
Shape Index0.42593
Fragments1
Non HAtoms54
NonCHAtoms9
Electronegative Atoms9
StereoCenters4
Rotatable Bond8
Rings Closures9
Small Rings9
Aromatic Rings6
Aromatic Atoms33
Sp3Atoms8
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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