PUBCHEM-ZINC05963168

MMsINC code: MMs03463502

• Type: Neutral
• Formula: C₁₆H₂₈N₄O₆
• SMILES: OC(=O)CCC(NC(=O)C(N)C)C(=O)NC(C(=O)NC(C(C)C)C=O)C
• InChI: InChI=1/C16H28N4O6/c1-8(2)12(7-21)20-15(25)10(4)18-16(26)11(5-6-13(22)23)19-14(24)9(3)17/h7-12H,5-6,17H2,1-4H3,(H,18,26)(H,19,24)(H,20,25)(H,22,23)/t9-,10+,11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=77.9731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.422 g/mol
• logS: -1.29686
• SlogP: -1.4724
• Reactive groups: 1

Topological Properties

• Globularity: 0.0600124
• Sterimol/B1: 3.08212
• Sterimol/B2: 4.83987
• Sterimol/B3: 5.10557
• Sterimol/B4: 6.687
• Sterimol/L: 18.9343

Surface and Volume Properties

• Accessible surface: 664.578
• Positive charged surface: 437.781
• Negative charged surface: 226.797
• Volume: 352.875
• Hydrophobic surface: 290.751
• Hydrophilic surface: 373.827

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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