NCID-ZINC04760542

MMsINC code: MMs02401437

• Type: Neutral
• Formula: C₁₆H₃₀N₄O₅
• SMILES: OC(=O)C(NC(=O)CNC(=O)C(NC(=O)CN)CC(C)C)CC(C)C
• InChI: InChI=1/C16H30N4O5/c1-9(2)5-11(19-13(21)7-17)15(23)18-8-14(22)20-12(16(24)25)6-10(3)4/h9-12H,5-8,17H2,1-4H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25)/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=85.7076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.439 g/mol
• logS: -2.91429
• SlogP: -0.7923
• Reactive groups: 0

Topological Properties

• Globularity: 0.0641988
• Sterimol/B1: 1.98725
• Sterimol/B2: 3.75847
• Sterimol/B3: 5.45756
• Sterimol/B4: 6.88188
• Sterimol/L: 18.1114

Surface and Volume Properties

• Accessible surface: 668.449
• Positive charged surface: 469.604
• Negative charged surface: 198.845
• Volume: 348.625
• Hydrophobic surface: 332.749
• Hydrophilic surface: 335.7

Pharmacophoric Properties

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