NCID-ZINC05810440

MMsINC code: MMs02500065

• Type: Neutral
• Formula: C₂₀H₂₃N₃O₁₁
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2NC(=O)NC(=O)c2cc1
• InChI: InChI=1/C20H23N3O11/c1-8(24)30-7-13-14(31-9(2)25)15(32-10(3)26)16(33-11(4)27)19(34-13)23-6-5-12-17(23)21-20(29)22-18(12)28/h5-6,13-16,19H,7H2,1-4H3,(H2,21,22,28,29)/t13-,14-,15+,16+,19-/m1/s1

Potential Energy
Epot(MMFF94)=64.2714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.414 g/mol
• logS: -2.42072
• SlogP: 0.1145
• Reactive groups: 0

Topological Properties

• Globularity: 0.193064
• Sterimol/B1: 2.02383
• Sterimol/B2: 4.64911
• Sterimol/B3: 5.70823
• Sterimol/B4: 12.7115
• Sterimol/L: 16.1873

Surface and Volume Properties

• Accessible surface: 723.628
• Positive charged surface: 426.574
• Negative charged surface: 297.054
• Volume: 401.375
• Hydrophobic surface: 446.291
• Hydrophilic surface: 277.337

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: 0