NCID-ZINC05840258

MMsINC code: MMs02505459

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=41.4737 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: 0.333061
• Sterimol/B1: 3.67233
• Sterimol/B2: 5.70326
• Sterimol/B3: 6.85717
• Sterimol/B4: 6.87511
• Sterimol/L: 14.9694

Surface and Volume Properties

• Accessible surface: 668.83
• Positive charged surface: 393.708
• Negative charged surface: 275.121
• Volume: 375.375
• Hydrophobic surface: 426.866
• Hydrophilic surface: 241.964

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