PUBCHEM-ZINC06464166

MMsINC code: MMs03749311

• Type: Neutral
• Formula: C₁₅H₂₂N₂O₄
• SMILES: O(CCCNC(=O)NC(Cc1ccccc1)C(O)=O)CC
• InChI: InChI=1/C15H22N2O4/c1-2-21-10-6-9-16-15(20)17-13(14(18)19)11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=16.9928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.351 g/mol
• logS: -2.10116
• SlogP: 1.40807
• Reactive groups: 1

Topological Properties

• Globularity: 0.0485173
• Sterimol/B1: 2.97225
• Sterimol/B2: 3.96482
• Sterimol/B3: 5.11727
• Sterimol/B4: 6.70947
• Sterimol/L: 16.9904

Surface and Volume Properties

• Accessible surface: 590.18
• Positive charged surface: 403.657
• Negative charged surface: 186.523
• Volume: 293.875
• Hydrophobic surface: 424.867
• Hydrophilic surface: 165.313

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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