NCID-ZINC05758452

MMsINC code: MMs02494711

• Type: Neutral
• Formula: C₁₆H₃₀N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)C(CC)C)CC(C)C)CC(=O)N
• InChI: InChI=1/C16H30N4O5/c1-5-9(4)13(18)15(23)19-10(6-8(2)3)14(22)20-11(16(24)25)7-12(17)21/h8-11,13H,5-7,18H2,1-4H3,(H2,17,21)(H,19,23)(H,20,22)(H,24,25)/t9-,10+,11+,13+/m1/s1

Potential Energy
Epot(MMFF94)=80.1556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.439 g/mol
• logS: -2.58875
• SlogP: -0.6645
• Reactive groups: 0

Topological Properties

• Globularity: 0.15388
• Sterimol/B1: 2.09876
• Sterimol/B2: 4.52614
• Sterimol/B3: 5.13517
• Sterimol/B4: 9.56939
• Sterimol/L: 15.4148

Surface and Volume Properties

• Accessible surface: 633.859
• Positive charged surface: 444.015
• Negative charged surface: 189.844
• Volume: 344.875
• Hydrophobic surface: 294.266
• Hydrophilic surface: 339.593

Pharmacophoric Properties

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