NCID-ZINC05488302

MMsINC code: MMs02465893

• Type: Neutral
• Formula: C₂₅H₂₈N₄O₁₁
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=NC1=O)NC(=O)c1ccc(N)cc1
• InChI: InChI=1/C25H28N4O11/c1-12(30)36-11-18-20(37-13(2)31)21(38-14(3)32)22(39-15(4)33)24(40-18)29-10-9-19(28-25(29)35)27-23(34)16-5-7-17(26)8-6-16/h5-10,18,20-22,24H,11,26H2,1-4H3,(H,27,28,34,35)/t18-,20+,21+,22+,24-/m1/s1

Potential Energy
Epot(MMFF94)=105.692 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.516 g/mol
• logS: -4.11225
• SlogP: 0.4295
• Reactive groups: 0

Topological Properties

• Globularity: 0.103705
• Sterimol/B1: 2.21108
• Sterimol/B2: 3.40054
• Sterimol/B3: 6.15832
• Sterimol/B4: 13.3237
• Sterimol/L: 20.1148

Surface and Volume Properties

• Accessible surface: 854.155
• Positive charged surface: 507.593
• Negative charged surface: 346.562
• Volume: 486.25
• Hydrophobic surface: 570.314
• Hydrophilic surface: 283.841

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0