NCID-ZINC05700112

MMsINC code: MMs02486567

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=47.6679 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: 0.115711
• Sterimol/B1: 2.07629
• Sterimol/B2: 3.02658
• Sterimol/B3: 4.28981
• Sterimol/B4: 12.9385
• Sterimol/L: 15.1517

Surface and Volume Properties

• Accessible surface: 641.611
• Positive charged surface: 376.345
• Negative charged surface: 265.266
• Volume: 335.125
• Hydrophobic surface: 376.072
• Hydrophilic surface: 265.539

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