MICROSOURCE-ZINC03983949

MMsINC code: MMs02189625

• Type: Neutral
• Formula: C₂₆H₄₁N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(CCCC)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C26H41N3O6/c1-7-8-14-19(29-25(34)35-26(4,5)6)22(30)27-20(15-17(2)3)23(31)28-21(24(32)33)16-18-12-10-9-11-13-18/h9-13,17,19-21H,7-8,14-16H2,1-6H3,(H,27,30)(H,28,31)(H,29,34)(H,32,33)/t19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=106.322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.629 g/mol
• logS: -6.11075
• SlogP: 3.41287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779341
• Sterimol/B1: 2.56629
• Sterimol/B2: 4.01247
• Sterimol/B3: 5.52681
• Sterimol/B4: 10.3061
• Sterimol/L: 19.2516

Surface and Volume Properties

• Accessible surface: 832.002
• Positive charged surface: 562.544
• Negative charged surface: 269.458
• Volume: 493.875
• Hydrophobic surface: 563.046
• Hydrophilic surface: 268.956

Pharmacophoric Properties

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