PUBCHEM-ZINC00627321

MMsINC code: MMs02715461

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₄
• SMILES: OC(=O)C1CCCCC1C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C
• InChI: InChI=1/C22H24N2O4/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/h4-5,8-13,16-17H,2-3,6-7H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=99.5151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.444 g/mol
• logS: -5.1225
• SlogP: 4.07682
• Reactive groups: 0

Topological Properties

• Globularity: 0.0956925
• Sterimol/B1: 2.17706
• Sterimol/B2: 4.41551
• Sterimol/B3: 5.36223
• Sterimol/B4: 9.48169
• Sterimol/L: 16.9398

Surface and Volume Properties

• Accessible surface: 643.285
• Positive charged surface: 406.004
• Negative charged surface: 237.281
• Volume: 360.375
• Hydrophobic surface: 527
• Hydrophilic surface: 116.285

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