PUBCHEM-ZINC05525236

MMsINC code: MMs03297288

• Type: Neutral
• Formula: C₁₆H₂₈N₄O₆
• SMILES: OC(=O)CN(C(=O)NCC1CC(CCC1)CNC(=O)N(CC(O)=O)C)C
• InChI: InChI=1/C16H28N4O6/c1-19(9-13(21)22)15(25)17-7-11-4-3-5-12(6-11)8-18-16(26)20(2)10-14(23)24/h11-12H,3-10H2,1-2H3,(H,17,25)(H,18,26)(H,21,22)(H,23,24)/t11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=16.3139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.422 g/mol
• logS: -0.81985
• SlogP: 0.2448
• Reactive groups: 0

Topological Properties

• Globularity: 0.0581073
• Sterimol/B1: 2.79912
• Sterimol/B2: 3.06444
• Sterimol/B3: 5.05011
• Sterimol/B4: 6.81675
• Sterimol/L: 20.0938

Surface and Volume Properties

• Accessible surface: 655.894
• Positive charged surface: 491.885
• Negative charged surface: 164.009
• Volume: 345.5
• Hydrophobic surface: 390.309
• Hydrophilic surface: 265.585

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: 1