APOLLO-ZINC04293797

MMsINC code: MMs00058879

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₁₀
• SMILES: O(CCOc1cc(ccc1N(CC(O)=O)CC(O)=O)C)c1cc(ccc1N(CC(O)=O)CC(O)=O)CCCN
• InChI: InChI=1/C26H33N3O10/c1-17-4-6-19(28(13-23(30)31)14-24(32)33)21(11-17)38-9-10-39-22-12-18(3-2-8-27)5-7-20(22)29(15-25(34)35)16-26(36)37/h4-7,11-12H,2-3,8-10,13-16,27H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)

Potential Energy
Epot(MMFF94)=269.278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.561 g/mol
• logS: -3.52024
• SlogP: 1.29529
• Reactive groups: 0

Topological Properties

• Globularity: 0.276649
• Sterimol/B1: 2.23282
• Sterimol/B2: 5.16677
• Sterimol/B3: 7.74686
• Sterimol/B4: 9.74095
• Sterimol/L: 17.4093

Surface and Volume Properties

• Accessible surface: 826.466
• Positive charged surface: 574.07
• Negative charged surface: 252.396
• Volume: 494.75
• Hydrophobic surface: 456.013
• Hydrophilic surface: 370.453

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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