PUBCHEM-ZINC00627424

MMsINC code: MMs02715512

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₄
• SMILES: OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C
• InChI: InChI=1/C22H22N2O4/c1-14-10-12-15(13-11-14)23-21(26)18-8-4-5-9-19(18)24-20(25)16-6-2-3-7-17(16)22(27)28/h2-5,8-13,16-17H,6-7H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=97.8719 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: 0.0617699
• Sterimol/B1: 2.86236
• Sterimol/B2: 3.78738
• Sterimol/B3: 3.89034
• Sterimol/B4: 9.23365
• Sterimol/L: 17.0181

Surface and Volume Properties

• Accessible surface: 627.255
• Positive charged surface: 396.005
• Negative charged surface: 231.25
• Volume: 359.75
• Hydrophobic surface: 500.67
• Hydrophilic surface: 126.585

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