NCID-ZINC05052757

MMsINC code: MMs02434113

• Type: Neutral
• Formula: C₂₆H₄₀N₄O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(OC)=O)C
• InChI: InChI=1/C26H40N4O7/c1-16(2)12-20(24(33)27-14-22(31)36-6)30-25(34)21(13-17(3)4)29-23(32)18(5)28-26(35)37-15-19-10-8-7-9-11-19/h7-11,16-18,20-21H,12-15H2,1-6H3,(H,27,33)(H,28,35)(H,29,32)(H,30,34)/t18-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=117.54 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.627 g/mol
• logS: -5.97976
• SlogP: 1.9187
• Reactive groups: 1

Topological Properties

• Globularity: 0.0520663
• Sterimol/B1: 2.03264
• Sterimol/B2: 3.10377
• Sterimol/B3: 5.97635
• Sterimol/B4: 9.27894
• Sterimol/L: 26.4634

Surface and Volume Properties

• Accessible surface: 899.797
• Positive charged surface: 612.531
• Negative charged surface: 287.266
• Volume: 509.25
• Hydrophobic surface: 615.548
• Hydrophilic surface: 284.249

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0