PUBCHEM-ZINC04544063

MMsINC code: MMs03131653

• Type: Neutral
• Formula: C₁₆H₂₈N₄O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CCCCNC(=O)C)C)C
• InChI: InChI=1/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/t9-,10-,13+/m0/s1

Potential Energy
Epot(MMFF94)=63.8373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.422 g/mol
• logS: -1.55111
• SlogP: -1.1085
• Reactive groups: 0

Topological Properties

• Globularity: 0.0530918
• Sterimol/B1: 2.02404
• Sterimol/B2: 5.10428
• Sterimol/B3: 5.75687
• Sterimol/B4: 7.05081
• Sterimol/L: 20.8178

Surface and Volume Properties

• Accessible surface: 695.309
• Positive charged surface: 469.447
• Negative charged surface: 225.861
• Volume: 352.5
• Hydrophobic surface: 407.159
• Hydrophilic surface: 288.15

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0