PUBCHEM-ZINC05759680

MMsINC code: MMs03373407

• Type: Neutral
• Formula: C₁₅H₂₇N₃O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)CC(O)=O)C(C)C
• InChI: InChI=1/C15H27N3O6/c1-7(2)5-9(16)13(21)17-10(6-11(19)20)14(22)18-12(8(3)4)15(23)24/h7-10,12H,5-6,16H2,1-4H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)/t9-,10-,12-/m0/s1

Potential Energy
Epot(MMFF94)=71.8025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.396 g/mol
• logS: -1.79081
• SlogP: -0.4553
• Reactive groups: 0

Topological Properties

• Globularity: 0.0928259
• Sterimol/B1: 2.30186
• Sterimol/B2: 3.31597
• Sterimol/B3: 5.13301
• Sterimol/B4: 9.49148
• Sterimol/L: 15.899

Surface and Volume Properties

• Accessible surface: 614.42
• Positive charged surface: 405.087
• Negative charged surface: 209.333
• Volume: 325.25
• Hydrophobic surface: 273.048
• Hydrophilic surface: 341.372

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 1