CHEMSTAR-ZINC00256530

MMsINC code: MMs01074130

• Type: Neutral
• Formula: C₁₆H₁₈N₂O₄
• SMILES: OC(=O)C1CC=CCC1C(=O)Nc1ccc(NC(=O)C)cc1
• InChI: InChI=1/C16H18N2O4/c1-10(19)17-11-6-8-12(9-7-11)18-15(20)13-4-2-3-5-14(13)16(21)22/h2-3,6-9,13-14H,4-5H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=62.9948 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.33 g/mol
• logS: -1.72372
• SlogP: 2.2505
• Reactive groups: 0

Topological Properties

• Globularity: 0.0456695
• Sterimol/B1: 3.01818
• Sterimol/B2: 3.84741
• Sterimol/B3: 4.39266
• Sterimol/B4: 5.1977
• Sterimol/L: 17.4554

Surface and Volume Properties

• Accessible surface: 544.401
• Positive charged surface: 346.613
• Negative charged surface: 197.788
• Volume: 282
• Hydrophobic surface: 359.69
• Hydrophilic surface: 184.711

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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