PUBCHEM-ZINC04879557

MMsINC code: MMs03181408

• Type: Neutral
• Formula: C₂₆H₂₈N₄O₈
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1n(cnc1)C(OCc1ccccc1)=O)C(=O)NC(C(OC)=O)CO
• InChI: InChI=1/C26H28N4O8/c1-36-24(33)22(14-31)28-23(32)21(29-25(34)37-15-18-8-4-2-5-9-18)12-20-13-27-17-30(20)26(35)38-16-19-10-6-3-7-11-19/h2-11,13,17,21-22,31H,12,14-16H2,1H3,(H,28,32)(H,29,34)/t21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=101.895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.53 g/mol
• logS: -4.69858
• SlogP: 2.08837
• Reactive groups: 0

Topological Properties

• Globularity: 0.0981243
• Sterimol/B1: 2.44238
• Sterimol/B2: 2.55637
• Sterimol/B3: 6.59441
• Sterimol/B4: 13.2618
• Sterimol/L: 20.8615

Surface and Volume Properties

• Accessible surface: 894.287
• Positive charged surface: 596.438
• Negative charged surface: 297.849
• Volume: 481.25
• Hydrophobic surface: 694.659
• Hydrophilic surface: 199.628

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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