PUBCHEM-ZINC06134944

MMsINC code: MMs03555093

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=127.279 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: 0.0803874
• Sterimol/B1: 3.71776
• Sterimol/B2: 5.38531
• Sterimol/B3: 6.05542
• Sterimol/B4: 9.10348
• Sterimol/L: 20.4271

Surface and Volume Properties

• Accessible surface: 860.735
• Positive charged surface: 579.664
• Negative charged surface: 281.071
• Volume: 503.75
• Hydrophobic surface: 559.702
• Hydrophilic surface: 301.033

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