PUBCHEM-ZINC05599167

MMsINC code: MMs03319168

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₈
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1N1C(=O)C(NC1=O)(CC)c1ccccc1
• InChI: InChI=1/C17H20N2O8/c1-2-17(8-6-4-3-5-7-8)15(25)19(16(26)18-17)13-11(22)9(20)10(21)12(27-13)14(23)24/h3-7,9-13,20-22H,2H2,1H3,(H,18,26)(H,23,24)/t9-,10-,11+,12-,13+,17-/m0/s1

Potential Energy
Epot(MMFF94)=73.0974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.353 g/mol
• logS: -1.8918
• SlogP: -0.9526
• Reactive groups: 0

Topological Properties

• Globularity: 0.0764343
• Sterimol/B1: 2.48648
• Sterimol/B2: 3.83416
• Sterimol/B3: 3.85905
• Sterimol/B4: 8.20644
• Sterimol/L: 15.4073

Surface and Volume Properties

• Accessible surface: 572.179
• Positive charged surface: 348.831
• Negative charged surface: 223.347
• Volume: 322.5
• Hydrophobic surface: 281.44
• Hydrophilic surface: 290.739

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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