NCID-ZINC05488306

MMsINC code: MMs02465895

• 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)=103.158 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: 0.0618767
• Sterimol/B1: 2.20989
• Sterimol/B2: 3.68182
• Sterimol/B3: 5.48069
• Sterimol/B4: 13.3208
• Sterimol/L: 22.2304

Surface and Volume Properties

• Accessible surface: 872.51
• Positive charged surface: 519.268
• Negative charged surface: 353.242
• Volume: 483.625
• Hydrophobic surface: 585.911
• Hydrophilic surface: 286.599

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