PUBCHEM-ZINC06190426

MMsINC code: MMs03590653

• Type: Neutral
• Formula: C₂₆H₄₂N₄O₆
• SMILES: O(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C26H42N4O6/c1-16(2)13-19(22(27)31)28-24(33)21(17(3)4)30-23(32)20(29-25(34)36-26(5,6)7)15-35-14-18-11-9-8-10-12-18/h8-12,16-17,19-21H,13-15H2,1-7H3,(H2,27,31)(H,28,33)(H,29,34)(H,30,32)/t19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=125.625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.644 g/mol
• logS: -5.64597
• SlogP: 2.5199
• Reactive groups: 0

Topological Properties

• Globularity: 0.0862666
• Sterimol/B1: 3.39747
• Sterimol/B2: 5.83834
• Sterimol/B3: 6.57364
• Sterimol/B4: 8.74598
• Sterimol/L: 20.1143

Surface and Volume Properties

• Accessible surface: 855.637
• Positive charged surface: 572.172
• Negative charged surface: 283.465
• Volume: 506.625
• Hydrophobic surface: 551.097
• Hydrophilic surface: 304.54

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0