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MMsINC code: MMs03668315

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\CCC(O)=O)/CCCC1=O

InChI:

InChI=1/C19H22N2O6/c22-13-4-1-3-11(20-10-9-17(25)26)18(13)15(24)8-7-12-19-14(23)5-2-6-16(19)27-21-12/h18H,1-10H2,(H,25,26)/b20-11-/t18-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3675 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -1.664	SlogP: 1.98014	Reactive groups: 1

Topological Properties
Globularity: 0.083485	Sterimol/B1: 2.96635	Sterimol/B2: 5.23199	Sterimol/B3: 6.05631
Sterimol/B4: 6.08283	Sterimol/L: 15.8175

Surface and Volume Properties
Accessible surface: 629.485	Positive charged surface: 394.016	Negative charged surface: 235.469	Volume: 341.625
Hydrophobic surface: 413.535	Hydrophilic surface: 215.95

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

MMs03668318
PUBCHEM-ZINC06303466