NIH-ZINC00359193

MMsINC code: MMs02521278

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₄
• SMILES: OC(=O)CCC(=O)Nc1ccccc1C(=O)NC1CCCCC1
• InChI: InChI=1/C17H22N2O4/c20-15(10-11-16(21)22)19-14-9-5-4-8-13(14)17(23)18-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,23)(H,19,20)(H,21,22)

Potential Energy
Epot(MMFF94)=41.5578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.373 g/mol
• logS: -2.96392
• SlogP: 2.5524
• Reactive groups: 0

Topological Properties

• Globularity: 0.0412584
• Sterimol/B1: 2.46972
• Sterimol/B2: 3.17098
• Sterimol/B3: 3.62824
• Sterimol/B4: 9.33467
• Sterimol/L: 16.7345

Surface and Volume Properties

• Accessible surface: 584.717
• Positive charged surface: 398.45
• Negative charged surface: 186.267
• Volume: 305.5
• Hydrophobic surface: 431.066
• Hydrophilic surface: 153.651

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