NCID-ZINC05758456

MMsINC code: MMs02494713

• 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)=84.686 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: 0.149907
• Sterimol/B1: 3.29579
• Sterimol/B2: 3.6618
• Sterimol/B3: 5.29886
• Sterimol/B4: 6.59706
• Sterimol/L: 17.0254

Surface and Volume Properties

• Accessible surface: 627.042
• Positive charged surface: 429.93
• Negative charged surface: 197.112
• Volume: 345.125
• Hydrophobic surface: 276.811
• Hydrophilic surface: 350.231

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