PUBCHEM-ZINC04534195

MMsINC code: MMs03130940

• 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)=151.588 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: 0.221017
• Sterimol/B1: 3.06515
• Sterimol/B2: 3.58598
• Sterimol/B3: 7.06002
• Sterimol/B4: 9.96173
• Sterimol/L: 15.3626

Surface and Volume Properties

• Accessible surface: 809.226
• Positive charged surface: 564.586
• Negative charged surface: 244.64
• Volume: 458.5
• Hydrophobic surface: 539.148
• Hydrophilic surface: 270.078

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