NCID-ZINC06002591

MMsINC code: MMs02514571

• Type: Neutral
• Formula: C₂₂H₃₃N₃O₆
• SMILES: O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C22H33N3O6/c1-21(2,3)30-17(26)13-16(25-20(29)31-22(4,5)6)19(28)24-15(18(23)27)12-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3,(H2,23,27)(H,24,28)(H,25,29)/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=105.31 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.521 g/mol
• logS: -4.37378
• SlogP: 1.82427
• Reactive groups: 1

Topological Properties

• Globularity: 0.195253
• Sterimol/B1: 2.17436
• Sterimol/B2: 4.86938
• Sterimol/B3: 6.44779
• Sterimol/B4: 11.1674
• Sterimol/L: 15.688

Surface and Volume Properties

• Accessible surface: 745.167
• Positive charged surface: 489.481
• Negative charged surface: 255.686
• Volume: 423.75
• Hydrophobic surface: 487.142
• Hydrophilic surface: 258.025

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: 1