NCID-ZINC05030897

MMsINC code: MMs02430710

• Type: Ionized
• Formula: C₃₀H₂₉N₂O₉-
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CC(OCc1ccccc1)=O)CC(=O)[O-]
• InChI: InChI=1/C30H30N2O9/c33-26(34)16-25(29(37)40-19-22-12-6-2-7-13-22)31-28(36)24(17-27(35)39-18-21-10-4-1-5-11-21)32-30(38)41-20-23-14-8-3-9-15-23/h1-15,24-25H,16-20H2,(H,31,36)(H,32,38)(H,33,34)/p-1/t24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=38.7308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.567 g/mol
• logS: -6.15267
• SlogP: 2.5823
• Reactive groups: 1

Topological Properties

• Globularity: 0.0660388
• Sterimol/B1: 3.22104
• Sterimol/B2: 3.41622
• Sterimol/B3: 5.37374
• Sterimol/B4: 11.0749
• Sterimol/L: 22.6446

Surface and Volume Properties

• Accessible surface: 875.743
• Positive charged surface: 484.637
• Negative charged surface: 391.106
• Volume: 523.75
• Hydrophobic surface: 678.574
• Hydrophilic surface: 197.169

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0