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MMsINC code: MMs03751866

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

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

InChI:

InChI=1/C19H22N2O6/c1-10(19(25)26)20-11(17-13(22)4-2-5-14(17)23)8-9-12-18-15(24)6-3-7-16(18)27-21-12/h10,17H,2-9H2,1H3,(H,25,26)/b20-11+/t10-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7358 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -2.10929	SlogP: 1.97854	Reactive groups: 0

Topological Properties
Globularity: 0.0968171	Sterimol/B1: 2.38061	Sterimol/B2: 2.82455	Sterimol/B3: 4.91523
Sterimol/B4: 8.88741	Sterimol/L: 14.7717

Surface and Volume Properties
Accessible surface: 607.276	Positive charged surface: 383.856	Negative charged surface: 223.42	Volume: 337.75
Hydrophobic surface: 400.28	Hydrophilic surface: 206.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03751868
PUBCHEM-ZINC06470886