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5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C35H30N2O5 Mutagenic:low Tumorigenic:low Reproductive Effective:high 5-benzyl-3-[(4-hydroxyphenyl)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.
MolName5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC35H30N2O5
SmilesOC(C(Cc(cc1)ccc1O)(C(C1C(N2Cc3ccccc3)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C35H30N2O5/c38-28-19-15-25(16-20-28)21-35(34(41)42)30-29(32(39)37(33(30)40)22-26-9-5-2-6-10-26)31(36-35)27-17-13-24(14-18-27)12-11-23-7-3-1-4-8-23/h1-20,29-31,36,38H,21-22H2,(H,41,42)
InChIKBMADLTPTRDFRQQ-UHFFFAOYSA-N
TotalMolweight558.632
Molweight558.632
MonoisotopicMass558.215473
CLogP2.3234
CLogS-5.462
H Acceptors7
H Donors3
TotalSurfaceArea415.18
Relative PSA0.19348
PolarSurfaceArea106.94
Druglikeness3.5272
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.45238
Fragments1
Non HAtoms42
NonCHAtoms7
Electronegative Atoms7
StereoCenters4
Rotatable Bond8
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms9
Symmetricatoms8
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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