PUBCHEM-ZINC06762861

MMsINC code: MMs03856283

• Type: Neutral
• Formula: C₂₂H₃₆N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCCCC1=O)CC(=O)N1CCCC1CO)C(C)C
• InChI: InChI=1/C22H36N2O5/c1-16(2)19-15-29-21(27)11-7-5-3-4-6-9-17(22(28)23-19)13-20(26)24-12-8-10-18(24)14-25/h4,6,16-19,25H,3,5,7-15H2,1-2H3,(H,23,28)/b6-4+/t17-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=131.039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.539 g/mol
• logS: -2.28771
• SlogP: 2.1803
• Reactive groups: 0

Topological Properties

• Globularity: 0.0989617
• Sterimol/B1: 2.54636
• Sterimol/B2: 3.92727
• Sterimol/B3: 5.62139
• Sterimol/B4: 7.15424
• Sterimol/L: 16.2487

Surface and Volume Properties

• Accessible surface: 639.711
• Positive charged surface: 498.836
• Negative charged surface: 140.875
• Volume: 409.375
• Hydrophobic surface: 504.772
• Hydrophilic surface: 134.939

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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