PUBCHEM-ZINC06934308

MMsINC code: MMs03907398

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₄
• SMILES: O=C1NC(=O)C2C1C(NC2\C=C\c1ccccc1)(C(CC)C)C(O)=O
• InChI: InChI=1/C19H22N2O4/c1-3-11(2)19(18(24)25)15-14(16(22)20-17(15)23)13(21-19)10-9-12-7-5-4-6-8-12/h4-11,13-15,21H,3H2,1-2H3,(H,24,25)(H,20,22,23)/b10-9+/t11-,13-,14+,15+,19+/m0/s1

Potential Energy
Epot(MMFF94)=103.671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.395 g/mol
• logS: -3.24353
• SlogP: 1.4299
• Reactive groups: 0

Topological Properties

• Globularity: 0.169036
• Sterimol/B1: 2.12519
• Sterimol/B2: 3.77032
• Sterimol/B3: 4.27215
• Sterimol/B4: 8.39207
• Sterimol/L: 14.4165

Surface and Volume Properties

• Accessible surface: 556.921
• Positive charged surface: 332.566
• Negative charged surface: 224.355
• Volume: 320.25
• Hydrophobic surface: 332.647
• Hydrophilic surface: 224.274

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1