NCID-ZINC05066813

MMsINC code: MMs02436787

• Type: Neutral
• Formula: C₂₂H₃₈N₂O₆
• SMILES: O1C(C(C)C)C(=O)NC(C(CC)C)C(OC(C(C)C)C(=O)NC(C(CC)C)C1=O)=O
• InChI: InChI=1/C22H38N2O6/c1-9-13(7)15-21(27)29-18(12(5)6)20(26)24-16(14(8)10-2)22(28)30-17(11(3)4)19(25)23-15/h11-18H,9-10H2,1-8H3,(H,23,25)(H,24,26)/t13-,14+,15+,16-,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=129.455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.554 g/mol
• logS: -4.8543
• SlogP: 2.1974
• Reactive groups: 0

Topological Properties

• Globularity: 0.177922
• Sterimol/B1: 2.85763
• Sterimol/B2: 5.78188
• Sterimol/B3: 6.02645
• Sterimol/B4: 6.87827
• Sterimol/L: 16.0711

Surface and Volume Properties

• Accessible surface: 669.429
• Positive charged surface: 459.94
• Negative charged surface: 209.488
• Volume: 429.625
• Hydrophobic surface: 445.395
• Hydrophilic surface: 224.034

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1