PUBCHEM-ZINC04764560

MMsINC code: MMs03168177

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCCCNC=O)C(O)=O
• InChI: InChI=1/C15H20N2O5/c18-11-16-9-5-4-8-13(14(19)20)17-15(21)22-10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,16,18)(H,17,21)(H,19,20)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=18.4249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.334 g/mol
• logS: -2.27783
• SlogP: 1.5487
• Reactive groups: 0

Topological Properties

• Globularity: 0.0448539
• Sterimol/B1: 2.49018
• Sterimol/B2: 3.71377
• Sterimol/B3: 4.20213
• Sterimol/B4: 8.85173
• Sterimol/L: 16.9097

Surface and Volume Properties

• Accessible surface: 604.009
• Positive charged surface: 396.607
• Negative charged surface: 207.402
• Volume: 293.625
• Hydrophobic surface: 372.735
• Hydrophilic surface: 231.274

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