NCID-ZINC05030897

MMsINC code: MMs02430709

• Type: Neutral
• Formula: C₃₀H₃₀N₂O₉
• 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)/t24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=79.235 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.575 g/mol
• logS: -5.89222
• SlogP: 3.917
• Reactive groups: 1

Topological Properties

• Globularity: 0.144199
• Sterimol/B1: 2.4741
• Sterimol/B2: 4.36025
• Sterimol/B3: 7.14597
• Sterimol/B4: 13.9655
• Sterimol/L: 21.7215

Surface and Volume Properties

• Accessible surface: 936.056
• Positive charged surface: 544.092
• Negative charged surface: 391.964
• Volume: 523.5
• Hydrophobic surface: 725.837
• Hydrophilic surface: 210.219

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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