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MMsINC code: MMs03190823

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1c(C(O)=O)c(ccc1OC)\C=N\NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H18N2O6/c1-24-13-7-4-11(5-8-13)17(21)20-19-10-12-6-9-14(25-2)16(26-3)15(12)18(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.216 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -3.65869	SlogP: 2.1745	Reactive groups: 0

Topological Properties
Globularity: 0.0103109	Sterimol/B1: 2.45132	Sterimol/B2: 3.26103	Sterimol/B3: 3.54102
Sterimol/B4: 6.20049	Sterimol/L: 20.5087

Surface and Volume Properties
Accessible surface: 612.182	Positive charged surface: 435.317	Negative charged surface: 176.865	Volume: 328.125
Hydrophobic surface: 470.886	Hydrophilic surface: 141.296

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03190824
PUBCHEM-ZINC05031191