PUBCHEM-ZINC06761827

MMsINC code: MMs03855155

• Type: Neutral
• Formula: C₂₂H₃₈N₂O₆
• SMILES: O1CC(NC(=O)C(C\C=C/CCCCC1=O)CC(=O)NCCOCCO)C(C)(C)C
• InChI: InChI=1/C22H38N2O6/c1-22(2,3)18-16-30-20(27)10-8-6-4-5-7-9-17(21(28)24-18)15-19(26)23-11-13-29-14-12-25/h5,7,17-18,25H,4,6,8-16H2,1-3H3,(H,23,26)(H,24,28)/b7-5-/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=146.406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.554 g/mol
• logS: -2.18573
• SlogP: 1.7122
• Reactive groups: 0

Topological Properties

• Globularity: 0.119943
• Sterimol/B1: 3.02259
• Sterimol/B2: 4.00253
• Sterimol/B3: 5.61015
• Sterimol/B4: 8.97159
• Sterimol/L: 17.1742

Surface and Volume Properties

• Accessible surface: 693.086
• Positive charged surface: 528.171
• Negative charged surface: 164.915
• Volume: 423.875
• Hydrophobic surface: 494.069
• Hydrophilic surface: 199.017

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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