PUBCHEM-ZINC05923891

MMsINC code: MMs03445332

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₆
• SMILES: O=C1N(CC(O)COCCC(O)C)C(=O)NC(=O)C1(CC)c1ccccc1
• InChI: InChI=1/C19H26N2O6/c1-3-19(14-7-5-4-6-8-14)16(24)20-18(26)21(17(19)25)11-15(23)12-27-10-9-13(2)22/h4-8,13,15,22-23H,3,9-12H2,1-2H3,(H,20,24,26)/t13-,15-,19+/m1/s1

Potential Energy
Epot(MMFF94)=51.0496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.425 g/mol
• logS: -3.10926
• SlogP: 0.5612
• Reactive groups: 0

Topological Properties

• Globularity: 0.0640159
• Sterimol/B1: 1.969
• Sterimol/B2: 2.54074
• Sterimol/B3: 5.12137
• Sterimol/B4: 8.89679
• Sterimol/L: 17.634

Surface and Volume Properties

• Accessible surface: 640.557
• Positive charged surface: 421.86
• Negative charged surface: 218.698
• Volume: 355
• Hydrophobic surface: 421.708
• Hydrophilic surface: 218.849

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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