ENAMINE-ZINC03241197

MMsINC code: MMs01324873

• Type: Neutral
• Formula: C₂₄H₂₂N₂O₅
• SMILES: o1cccc1C(=O)Nc1ccccc1C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C24H22N2O5/c27-22(25-19-12-5-8-16-7-1-2-9-17(16)19)15-31-24(29)18-10-3-4-11-20(18)26-23(28)21-13-6-14-30-21/h1-4,6-7,9-11,13-14,19H,5,8,12,15H2,(H,25,27)(H,26,28)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=102.565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.449 g/mol
• logS: -6.3295
• SlogP: 3.97797
• Reactive groups: 0

Topological Properties

• Globularity: 0.054734
• Sterimol/B1: 2.3286
• Sterimol/B2: 5.05671
• Sterimol/B3: 6.22951
• Sterimol/B4: 7.1377
• Sterimol/L: 19.421

Surface and Volume Properties

• Accessible surface: 712.898
• Positive charged surface: 417.494
• Negative charged surface: 295.404
• Volume: 391
• Hydrophobic surface: 605.854
• Hydrophilic surface: 107.044

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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