PUBCHEM-ZINC05633029

MMsINC code: MMs03330293

• Type: Neutral
• Formula: C₁₆H₂₈N₂O₅
• SMILES: OC(=O)C(NC(=O)C(N/C(/O)=C/C(=O)C)CC(C)C)CC(C)C
• InChI: InChI=1/C16H28N2O5/c1-9(2)6-12(17-14(20)8-11(5)19)15(21)18-13(16(22)23)7-10(3)4/h8-10,12-13,17,20H,6-7H2,1-5H3,(H,18,21)(H,22,23)/b14-8-/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=60.8668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.409 g/mol
• logS: -3.2193
• SlogP: 1.5946
• Reactive groups: 1

Topological Properties

• Globularity: 0.0909186
• Sterimol/B1: 2.20357
• Sterimol/B2: 3.45394
• Sterimol/B3: 4.20408
• Sterimol/B4: 9.25506
• Sterimol/L: 16.7459

Surface and Volume Properties

• Accessible surface: 591.799
• Positive charged surface: 383.543
• Negative charged surface: 208.256
• Volume: 324.875
• Hydrophobic surface: 344.469
• Hydrophilic surface: 247.33

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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