PUBCHEM-ZINC05897659

MMsINC code: MMs03434416

• Type: Neutral
• Formula: C₂₂H₃₄N₂O₆
• SMILES: OC(=O)C1CCCCC1C(=O)NC1CCCCC1NC(=O)C1CCCCC1C(O)=O
• InChI: InChI=1/C22H34N2O6/c25-19(13-7-1-3-9-15(13)21(27)28)23-17-11-5-6-12-18(17)24-20(26)14-8-2-4-10-16(14)22(29)30/h13-18H,1-12H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t13-,14-,15+,16+,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=47.6535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.522 g/mol
• logS: -3.07484
• SlogP: 2.312
• Reactive groups: 0

Topological Properties

• Globularity: 0.137596
• Sterimol/B1: 2.46308
• Sterimol/B2: 4.19428
• Sterimol/B3: 6.68666
• Sterimol/B4: 7.30451
• Sterimol/L: 16.4828

Surface and Volume Properties

• Accessible surface: 644.808
• Positive charged surface: 470.961
• Negative charged surface: 173.847
• Volume: 396.375
• Hydrophobic surface: 465.862
• Hydrophilic surface: 178.946

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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