PUBCHEM-ZINC06190522

MMsINC code: MMs03590741

• Type: Neutral
• Formula: C₂₆H₃₉N₃O₆
• SMILES: O(C(C)(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(OC)=O
• InChI: InChI=1/C26H39N3O6/c1-17(2)15-20(24(32)34-6)28-22(30)19(16-18-11-8-7-9-12-18)27-23(31)21-13-10-14-29(21)25(33)35-26(3,4)5/h7-9,11-12,17,19-21H,10,13-16H2,1-6H3,(H,27,31)(H,28,30)/t19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=138.093 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.613 g/mol
• logS: -5.41005
• SlogP: 2.81727
• Reactive groups: 0

Topological Properties

• Globularity: 0.144725
• Sterimol/B1: 3.11283
• Sterimol/B2: 3.54989
• Sterimol/B3: 7.13767
• Sterimol/B4: 8.75572
• Sterimol/L: 19.403

Surface and Volume Properties

• Accessible surface: 813.875
• Positive charged surface: 590.348
• Negative charged surface: 223.527
• Volume: 484
• Hydrophobic surface: 646.899
• Hydrophilic surface: 166.976

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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