NCID-ZINC05840265

MMsINC code: MMs02505460

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₁₁
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C18H22N2O11/c1-8(21)27-7-12-14(28-9(2)22)15(29-10(3)23)16(30-11(4)24)17(31-12)20-6-5-13(25)19-18(20)26/h5-6,12,14-17H,7H2,1-4H3,(H,19,25,26)/t12-,14-,15-,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=114.46 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.377 g/mol
• logS: -2.14139
• SlogP: -0.865
• Reactive groups: 0

Topological Properties

• Globularity: 0.310855
• Sterimol/B1: 2.24269
• Sterimol/B2: 4.82054
• Sterimol/B3: 5.78837
• Sterimol/B4: 9.10413
• Sterimol/L: 14.9495

Surface and Volume Properties

• Accessible surface: 636.075
• Positive charged surface: 380.473
• Negative charged surface: 255.602
• Volume: 365.125
• Hydrophobic surface: 408.336
• Hydrophilic surface: 227.739

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1