PUBCHEM-ZINC06761846

MMsINC code: MMs03855167

• 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)=78.8419 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: 0.0548664
• Sterimol/B1: 2.3507
• Sterimol/B2: 2.77793
• Sterimol/B3: 4.35105
• Sterimol/B4: 10.4386
• Sterimol/L: 18.9722

Surface and Volume Properties

• Accessible surface: 711.172
• Positive charged surface: 543.962
• Negative charged surface: 167.21
• Volume: 429.5
• Hydrophobic surface: 518.634
• Hydrophilic surface: 192.538

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