PUBCHEM-ZINC00627623

MMsINC code: MMs02715620

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₄
• SMILES: OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)Nc1cc(ccc1)C
• InChI: InChI=1/C22H22N2O4/c1-14-7-6-8-15(13-14)23-21(26)18-11-4-5-12-19(18)24-20(25)16-9-2-3-10-17(16)22(27)28/h2-8,11-13,16-17H,9-10H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=98.1275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.428 g/mol
• logS: -3.95818
• SlogP: 3.85282
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615096
• Sterimol/B1: 3.38335
• Sterimol/B2: 4.32619
• Sterimol/B3: 4.50633
• Sterimol/B4: 7.32763
• Sterimol/L: 17.3147

Surface and Volume Properties

• Accessible surface: 632.151
• Positive charged surface: 397.377
• Negative charged surface: 234.774
• Volume: 358.875
• Hydrophobic surface: 502.11
• Hydrophilic surface: 130.041

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