PUBCHEM-ZINC03871883

MMsINC code: MMs03080783

• Type: Neutral
• Formula: C₂₆H₄₃N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)CO
• InChI: InChI=1/C26H43N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,17-19,21-23,30H,12-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=101.196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.646 g/mol
• logS: -6.42869
• SlogP: 3.648
• Reactive groups: 0

Topological Properties

• Globularity: 0.0780527
• Sterimol/B1: 3.90362
• Sterimol/B2: 3.92742
• Sterimol/B3: 5.3246
• Sterimol/B4: 8.67727
• Sterimol/L: 21.6172

Surface and Volume Properties

• Accessible surface: 856.249
• Positive charged surface: 592.923
• Negative charged surface: 263.326
• Volume: 492.375
• Hydrophobic surface: 621.807
• Hydrophilic surface: 234.442

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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