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(1R,2S,6R,11S,13S,14S)-4-(1,3-benzodioxol-5-ylmethyl)-14-hydroxy-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene-3,5,10-trione

Formula:C20H17NO7 Mutagenic:high Tumorigenic:none Reproductive Effective:high (1R,2S,6R,11S,13S,14S)-4-(1,3-benzodioxol-5-ylmethyl)-14-hydroxy-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene-3,5,10-trione is a drug-like molecule.
MolName(1R,2S,6R,11S,13S,14S)-4-(1,3-benzodioxol-5-ylmethyl)-14-hydroxy-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene-3,5,10-trione
MolecularFormulaC20H17NO7
SmilesO[C@H]([C@@H]1O[C@@H]1C1=O)[C@H]([C@@H]2C(N3Cc(cc4)cc5c4OCO5)=O)C1=CC[C@H]2C3=O
InChIInChI=1S/C20H17NO7/c22-15-9-2-3-10-14(13(9)16(23)18-17(15)28-18)20(25)21(19(10)24)6-8-1-4-11-12(5-8)27-7-26-11/h1-2,4-5,10,13-14,16-18,23H,3,6-7H2/t10-,13-,14-,16+,17+,18-/m0/s1
InChIKLRWRULJRKDIYGQ-SUGDWCHXSA-N
TotalMolweight383.355
Molweight383.355
MonoisotopicMass383.100504
CLogP0.0965
CLogS-3.055
H Acceptors8
H Donors1
TotalSurfaceArea254.3
Relative PSA0.36736
PolarSurfaceArea105.67
Druglikeness5.0891
Mutagenichigh
Tumorigenicnone
Reproductive Effectivehigh
Irritanthigh
Nasty Functionsoxiran/aziridine
Shape Index0.46429
Fragments1
Non HAtoms28
NonCHAtoms8
Electronegative Atoms8
StereoCenters6
Rotatable Bond2
Rings Closures6
Small Rings7
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms13
Amides1
StereoConthis enantiomer

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