(E)-2-[(1R,2R,3R,7R,16R,17S)-5-oxo-8-oxa-4,13-diazapentacyclo[9.7.0.02,7.03,16.013,17]octadec-10-en-16-yl]but-2-enedioic acid
Formula:C19H22N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[(1R,2R,3R,7R,16R,17S)-5-oxo-8-oxa-4,13-diazapentacyclo[9.7.0.02,7.03,16.013,17]octadec-10-en-16-yl]but-2-enedioic acid is a drug-like molecule.
| MolName | (E)-2-[(1R,2R,3R,7R,16R,17S)-5-oxo-8-oxa-4,13-diazapentacyclo[9.7.0.02,7.03,16.013,17]octadec-10-en-16-yl]but-2-enedioic acid |
| MolecularFormula | C19H22N2O6 |
| Smiles | OC(/C=C(\[C@@](CC1)([C@H]2N1CC1=CCO[C@H](C3)[C@@H]4[C@H]1C2)[C@@H]4NC3=O)/C(O)=O)=O |
| InChI | InChI=1S/C19H22N2O6/c22-14-7-12-16-10-5-13-19(17(16)20-14,11(18(25)26)6-15(23)24)2-3-21(13)8-9(10)1-4-27-12/h1,6,10,12-13,16-17H,2-5,7-8H2,(H,20,22)(H,23,24)(H,25,26)/t10-,12+,13+,16-,17-,19+/m1/s1 |
| InChIK | LBAWZETUMGOMOM-HTKLFXANSA-N |
| TotalMolweight | 374.392 |
| Molweight | 374.392 |
| MonoisotopicMass | 374.147788 |
| CLogP | -1.6267 |
| CLogS | -1.358 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 248.6 |
| Relative PSA | 0.36335 |
| PolarSurfaceArea | 116.17 |
| Druglikeness | 6.1421 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.37037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Sp3Atoms | 16 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (E)-2-[(1R,2R,3R,7R,16R,17S)-5-oxo-8-oxa-4,13-diazapentacyclo[9.7.0.02,7.03,16.013,17]octadec-10-en-16-yl]but-2-enedioic acid | 2 - (E)-2-[(1R,2R,3R,7R,16R,17S)-5-oxo-8-oxa-4,13-diazapentacyclo[9.7.0.02,7.03,16.013,17]octadec-10-en-16-yl]but-2-enedioic acid
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