ANALYTICONDISCOVERY-ZINC04151680

MMsINC code: MMs00029449

• Type: Neutral
• Formula: C₂₆H₃₂N₄O₈
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1(O)CC(NC(=O)Nc2ccc(cc2)C(=O)C)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C26H32N4O8/c1-14(31)16-5-7-17(8-6-16)28-25(36)30-20-12-26(37,13-21(32)22(20)33)24(35)29-19(23(27)34)11-15-3-9-18(38-2)10-4-15/h3-10,19-22,32-33,37H,11-13H2,1-2H3,(H2,27,34)(H,29,35)(H2,28,30,36)/t19-,20-,21+,22+,26-/m0/s1

Potential Energy
Epot(MMFF94)=141.556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.562 g/mol
• logS: -4.0161
• SlogP: -0.15263
• Reactive groups: 0

Topological Properties

• Globularity: 0.046526
• Sterimol/B1: 2.09519
• Sterimol/B2: 6.09615
• Sterimol/B3: 6.27199
• Sterimol/B4: 7.1623
• Sterimol/L: 23.286

Surface and Volume Properties

• Accessible surface: 825.826
• Positive charged surface: 550.819
• Negative charged surface: 275.007
• Volume: 480.75
• Hydrophobic surface: 504.607
• Hydrophilic surface: 321.219

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0