NCID-ZINC05810442

MMsINC code: MMs02500066

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=86.8995 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: 0.30608
• Sterimol/B1: 3.88274
• Sterimol/B2: 6.17083
• Sterimol/B3: 6.59599
• Sterimol/B4: 8.26745
• Sterimol/L: 15.1741

Surface and Volume Properties

• Accessible surface: 665.289
• Positive charged surface: 388.441
• Negative charged surface: 276.847
• Volume: 400.5
• Hydrophobic surface: 398.919
• Hydrophilic surface: 266.37

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