PUBCHEM-ZINC01019558

MMsINC code: MMs02758600

• Type: Neutral
• Formula: C₂₃H₂₄N₂O₄
• SMILES: OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1
• InChI: InChI=1/C23H24N2O4/c26-21(24-15-14-16-8-2-1-3-9-16)19-12-6-7-13-20(19)25-22(27)17-10-4-5-11-18(17)23(28)29/h1-9,12-13,17-18H,10-11,14-15H2,(H,24,26)(H,25,27)(H,28,29)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=85.7484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.455 g/mol
• logS: -3.48977
• SlogP: 3.26457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0659551
• Sterimol/B1: 3.37232
• Sterimol/B2: 3.55813
• Sterimol/B3: 3.88759
• Sterimol/B4: 8.79886
• Sterimol/L: 18.1321

Surface and Volume Properties

• Accessible surface: 677.324
• Positive charged surface: 430.483
• Negative charged surface: 246.841
• Volume: 375.875
• Hydrophobic surface: 537.879
• Hydrophilic surface: 139.445

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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