PUBCHEM-ZINC04493936

MMsINC code: MMs03126181

• Type: Neutral
• Formula: C₂₂H₃₂N₂O₄
• SMILES: O(C(C)C)C(=O)C(NC(=O)C(NC(=O)C1CCC1)C(C)C)Cc1ccccc1
• InChI: InChI=1/C22H32N2O4/c1-14(2)19(24-20(25)17-11-8-12-17)21(26)23-18(22(27)28-15(3)4)13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13H2,1-4H3,(H,23,26)(H,24,25)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=90.5012 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.508 g/mol
• logS: -4.38247
• SlogP: 2.60637
• Reactive groups: 0

Topological Properties

• Globularity: 0.090098
• Sterimol/B1: 2.42142
• Sterimol/B2: 5.36723
• Sterimol/B3: 6.23784
• Sterimol/B4: 6.96241
• Sterimol/L: 16.9262

Surface and Volume Properties

• Accessible surface: 679.511
• Positive charged surface: 332.959
• Negative charged surface: 191.475
• Volume: 398.75
• Hydrophobic surface: 533.594
• Hydrophilic surface: 145.917

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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