NCID-ZINC05542151

MMsINC code: MMs02472447

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(=O)CNC(OC(C)(C)C)=O)C)Cc1ccccc1
• InChI: InChI=1/C26H33N3O6/c1-18(28-22(30)16-27-25(33)35-26(2,3)4)23(31)29-21(15-19-11-7-5-8-12-19)24(32)34-17-20-13-9-6-10-14-20/h5-14,18,21H,15-17H2,1-4H3,(H,27,33)(H,28,30)(H,29,31)/t18-,21+/m0/s1

Potential Energy
Epot(MMFF94)=110.437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.565 g/mol
• logS: -5.49935
• SlogP: 2.75307
• Reactive groups: 0

Topological Properties

• Globularity: 0.0507722
• Sterimol/B1: 2.04994
• Sterimol/B2: 4.82312
• Sterimol/B3: 5.86465
• Sterimol/B4: 7.0945
• Sterimol/L: 24.8648

Surface and Volume Properties

• Accessible surface: 835.983
• Positive charged surface: 531.686
• Negative charged surface: 304.297
• Volume: 471.25
• Hydrophobic surface: 617.356
• Hydrophilic surface: 218.627

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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