PUBCHEM-ZINC04534193

MMsINC code: MMs03130938

• Type: Neutral
• Formula: C₂₃H₃₄N₂O₁₁
• SMILES: O1C(COC2OC(CO)C(O)C(O)C2NC(=O)C)C(O)C(O)C(NC(=O)C)C1OCc1ccccc1
• InChI: InChI=1/C23H34N2O11/c1-11(27)24-16-20(31)18(29)14(8-26)35-23(16)34-10-15-19(30)21(32)17(25-12(2)28)22(36-15)33-9-13-6-4-3-5-7-13/h3-7,14-23,26,29-32H,8-10H2,1-2H3,(H,24,27)(H,25,28)/t14-,15+,16+,17-,18+,19-,20-,21+,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=158.447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.528 g/mol
• logS: -1.3353
• SlogP: -2.6187
• Reactive groups: 0

Topological Properties

• Globularity: 0.221792
• Sterimol/B1: 3.10704
• Sterimol/B2: 3.88703
• Sterimol/B3: 7.03244
• Sterimol/B4: 9.66603
• Sterimol/L: 15.6924

Surface and Volume Properties

• Accessible surface: 805.732
• Positive charged surface: 569.327
• Negative charged surface: 236.405
• Volume: 459.875
• Hydrophobic surface: 545.219
• Hydrophilic surface: 260.513

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0