PUBCHEM-ZINC03871885

MMsINC code: MMs03080785

• 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)=106.567 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: 0.0755307
• Sterimol/B1: 3.02335
• Sterimol/B2: 5.54185
• Sterimol/B3: 5.85597
• Sterimol/B4: 6.85292
• Sterimol/L: 22.2833

Surface and Volume Properties

• Accessible surface: 830.199
• Positive charged surface: 559.714
• Negative charged surface: 270.485
• Volume: 493.125
• Hydrophobic surface: 579.927
• Hydrophilic surface: 250.272

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