PUBCHEM-ZINC00627523

MMsINC code: MMs02715539

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₄
• SMILES: OC(=O)C1CCCCC1C(=O)Nc1ccccc1C(=O)Nc1cc(ccc1)C
• InChI: InChI=1/C22H24N2O4/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/h4-8,11-13,16-17H,2-3,9-10H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=95.6543 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: 0.0556828
• Sterimol/B1: 2.84546
• Sterimol/B2: 4.08917
• Sterimol/B3: 4.70636
• Sterimol/B4: 7.47144
• Sterimol/L: 17.8373

Surface and Volume Properties

• Accessible surface: 633.036
• Positive charged surface: 402.453
• Negative charged surface: 230.583
• Volume: 362.375
• Hydrophobic surface: 520.788
• Hydrophilic surface: 112.248

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