NCID-ZINC04536179

MMsINC code: MMs02390299

• Type: Neutral
• Formula: C₂₀H₂₆N₄O₁₁
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(OC)=O)C1N1C=CC(=NC1=O)NC(=O)C
• InChI: InChI=1/C20H26N4O11/c1-9(25)21-14-6-7-24(19(29)22-14)18-15(23-20(30)31-5)17(34-12(4)28)16(33-11(3)27)13(35-18)8-32-10(2)26/h6-7,13,15-18H,8H2,1-5H3,(H,23,30)(H,21,22,25,29)/t13-,15+,16+,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=59.8514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.445 g/mol
• logS: -2.46469
• SlogP: -0.6537
• Reactive groups: 0

Topological Properties

• Globularity: 0.191443
• Sterimol/B1: 4.65047
• Sterimol/B2: 4.90118
• Sterimol/B3: 6.7534
• Sterimol/B4: 7.94562
• Sterimol/L: 16.2413

Surface and Volume Properties

• Accessible surface: 761.557
• Positive charged surface: 485.225
• Negative charged surface: 276.331
• Volume: 426
• Hydrophobic surface: 530.509
• Hydrophilic surface: 231.048

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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: 0