NCID-ZINC01536317

MMsINC code: MMs02218917

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₉
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=NC1=O)NC(=O)C
• InChI: InChI=1/C17H21N3O9/c1-8(21)18-13-5-6-20(17(25)19-13)16-15(28-11(4)24)14(27-10(3)23)12(29-16)7-26-9(2)22/h5-6,12,14-16H,7H2,1-4H3,(H,18,19,21,25)/t12-,14+,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=55.9416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.367 g/mol
• logS: -2.2153
• SlogP: -0.3783
• Reactive groups: 0

Topological Properties

• Globularity: 0.137804
• Sterimol/B1: 4.36444
• Sterimol/B2: 4.39336
• Sterimol/B3: 4.78927
• Sterimol/B4: 8.79586
• Sterimol/L: 16.9976

Surface and Volume Properties

• Accessible surface: 681.267
• Positive charged surface: 409.371
• Negative charged surface: 271.896
• Volume: 354.625
• Hydrophobic surface: 457.118
• Hydrophilic surface: 224.149

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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