IBS-ZINC03132399

MMsINC code: MMs01870547

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₄
• SMILES: OC(=O)CCCNC(=O)/C(/NC(=O)C)=C/c1ccccc1
• InChI: InChI=1/C15H18N2O4/c1-11(18)17-13(10-12-6-3-2-4-7-12)15(21)16-9-5-8-14(19)20/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,21)(H,17,18)(H,19,20)/b13-10+

Potential Energy
Epot(MMFF94)=60.7969 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.319 g/mol
• logS: -2.36184
• SlogP: 1.1446
• Reactive groups: 0

Topological Properties

• Globularity: 0.118766
• Sterimol/B1: 2.41965
• Sterimol/B2: 3.47748
• Sterimol/B3: 3.87734
• Sterimol/B4: 10.1888
• Sterimol/L: 14.5096

Surface and Volume Properties

• Accessible surface: 543.723
• Positive charged surface: 342.968
• Negative charged surface: 200.755
• Volume: 275
• Hydrophobic surface: 371.766
• Hydrophilic surface: 171.957

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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