PUBCHEM-ZINC05316100

MMsINC code: MMs03238236

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1NC(=O)Nc1ccc(cc1)C(OCC)=O
• InChI: InChI=1/C16H22N2O8/c1-2-25-15(23)8-3-5-9(6-4-8)17-16(24)18-14-13(22)12(21)11(20)10(7-19)26-14/h3-6,10-14,19-22H,2,7H2,1H3,(H2,17,18,24)/t10-,11+,12+,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=93.4079 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.358 g/mol
• logS: -1.49918
• SlogP: -1.2153
• Reactive groups: 0

Topological Properties

• Globularity: 0.0322794
• Sterimol/B1: 3.38716
• Sterimol/B2: 3.49542
• Sterimol/B3: 3.72226
• Sterimol/B4: 6.04633
• Sterimol/L: 19.7879

Surface and Volume Properties

• Accessible surface: 646.401
• Positive charged surface: 457.65
• Negative charged surface: 188.752
• Volume: 325.25
• Hydrophobic surface: 360.037
• Hydrophilic surface: 286.364

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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