NCID-ZINC05700113

MMsINC code: MMs02486568

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₉
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(N)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C16H21N3O9/c1-7(20)25-6-10-13(26-8(2)21)14(27-9(3)22)12(17)15(28-10)19-5-4-11(23)18-16(19)24/h4-5,10,12-15H,6,17H2,1-3H3,(H,18,23,24)/t10-,12-,13+,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=161.316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.356 g/mol
• logS: -1.41722
• SlogP: -1.4694
• Reactive groups: 0

Topological Properties

• Globularity: 0.167128
• Sterimol/B1: 2.1392
• Sterimol/B2: 4.10394
• Sterimol/B3: 4.69814
• Sterimol/B4: 9.63295
• Sterimol/L: 13.2653

Surface and Volume Properties

• Accessible surface: 585.687
• Positive charged surface: 349.18
• Negative charged surface: 236.507
• Volume: 330.25
• Hydrophobic surface: 357.932
• Hydrophilic surface: 227.755

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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