ANALYTICONDISCOVERY-ZINC04222853

MMsINC code: MMs00031354

• Type: Neutral
• Formula: C₂₆H₃₁N₃O₆
• SMILES: O1C2C(OCC2OC(=O)Nc2cc(ccc2)C(=O)C)C(NC(=O)Nc2ccc(cc2)C(C)(C)C)C1
• InChI: InChI=1/C26H31N3O6/c1-15(30)16-6-5-7-19(12-16)28-25(32)35-21-14-34-22-20(13-33-23(21)22)29-24(31)27-18-10-8-17(9-11-18)26(2,3)4/h5-12,20-23H,13-14H2,1-4H3,(H,28,32)(H2,27,29,31)/t20-,21+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=133.964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.549 g/mol
• logS: -6.41625
• SlogP: 4.0917
• Reactive groups: 0

Topological Properties

• Globularity: 0.0314783
• Sterimol/B1: 2.435
• Sterimol/B2: 3.83442
• Sterimol/B3: 4.65943
• Sterimol/B4: 5.77369
• Sterimol/L: 25.8054

Surface and Volume Properties

• Accessible surface: 823.41
• Positive charged surface: 552.628
• Negative charged surface: 270.782
• Volume: 458.125
• Hydrophobic surface: 594.621
• Hydrophilic surface: 228.789

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0