CHEMBLOCK-ZINC01063606

MMsINC code: MMs00512226

• Type: Neutral
• Formula: C₂₄H₂₂N₂O₅
• SMILES: O(CC(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1C(O)=O)c1cc(C)c(cc1)C
• InChI: InChI=1/C24H22N2O5/c1-15-10-11-19(12-16(15)2)31-14-22(27)25-18-7-5-6-17(13-18)23(28)26-21-9-4-3-8-20(21)24(29)30/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)

Potential Energy
Epot(MMFF94)=135.38 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.449 g/mol
• logS: -6.31892
• SlogP: 4.27144
• Reactive groups: 0

Topological Properties

• Globularity: 0.00998232
• Sterimol/B1: 2.29553
• Sterimol/B2: 3.49474
• Sterimol/B3: 5.28577
• Sterimol/B4: 6.77186
• Sterimol/L: 21.6794

Surface and Volume Properties

• Accessible surface: 721.606
• Positive charged surface: 418.221
• Negative charged surface: 303.385
• Volume: 394
• Hydrophobic surface: 554.924
• Hydrophilic surface: 166.682

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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