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MMsINC code: MMs03668296

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

o1nc(c2c1CCCC2=O)CC\C(=N/CCC(O)=O)\C1C(=O)CCCC1=O

InChI:

InChI=1/C19H22N2O6/c22-13-3-1-4-14(23)18(13)11(20-10-9-17(25)26)7-8-12-19-15(24)5-2-6-16(19)27-21-12/h18H,1-10H2,(H,25,26)/b20-11+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7674 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -1.664	SlogP: 1.98014	Reactive groups: 0

Topological Properties
Globularity: 0.0740206	Sterimol/B1: 3.36845	Sterimol/B2: 3.60741	Sterimol/B3: 3.67047
Sterimol/B4: 9.76401	Sterimol/L: 14.8384

Surface and Volume Properties
Accessible surface: 611.09	Positive charged surface: 393.312	Negative charged surface: 217.778	Volume: 340.5
Hydrophobic surface: 408.702	Hydrophilic surface: 202.388

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03668298
PUBCHEM-ZINC06303441