2-[4-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]phenoxy]acetic acid

Formula:C23H25NO6S Mutagenic:none Tumorigenic:low Reproductive Effective:low 2-[4-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]phenoxy]acetic acid is a drug-like molecule.

MolName	2-[4-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]phenoxy]acetic acid
MolecularFormula	C23H25NO6S
Smiles	OC(COc1ccc(/C=C/C(c(cc2)ccc2S(N2CCCCCC2)(=O)=O)=O)cc1)=O
InChI	InChI=1S/C23H25NO6S/c25-22(14-7-18-5-10-20(11-6-18)30-17-23(26)27)19-8-12-21(13-9-19)31(28,29)24-15-3-1-2-4-16-24/h5-14H,1-4,15-17H2,(H,26,27)
InChIK	KTHMAMSAKVXBGB-UHFFFAOYSA-N
TotalMolweight	443.519
Molweight	443.519
MonoisotopicMass	443.140259
CLogP	2.9126
CLogS	-3.998
H Acceptors	7
H Donors	1
TotalSurfaceArea	333.07
Relative PSA	0.24412
PolarSurfaceArea	109.36
Druglikeness	0.80638
Mutagenic	none
Tumorigenic	low
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.64516
Fragments	1
Non HAtoms	31
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Symmetricatoms	8
Amides	1
AcidicOxygens	1
StereoCon

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