ALFAAESAR-ZINC05226575

MMsINC code: MMs00025576

• Type: Neutral
• Formula: C₂₈H₂₆N₂O₆
• SMILES: O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C28H26N2O6/c31-23-16-17-30(27(34)29-23)26-25(33)24(32)22(36-26)18-35-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24-26,32-33H,18H2,(H,29,31,34)/t22-,24-,25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=156.141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.524 g/mol
• logS: -5.52053
• SlogP: 2.8188
• Reactive groups: 0

Topological Properties

• Globularity: 0.242367
• Sterimol/B1: 2.38981
• Sterimol/B2: 5.5936
• Sterimol/B3: 6.05548
• Sterimol/B4: 8.39876
• Sterimol/L: 15.9356

Surface and Volume Properties

• Accessible surface: 735.225
• Positive charged surface: 424.979
• Negative charged surface: 310.246
• Volume: 448.625
• Hydrophobic surface: 548.189
• Hydrophilic surface: 187.036

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0