PUBCHEM-ZINC05922541

MMsINC code: MMs03444599

• Type: Neutral
• Formula: C₁₆H₂₇N₃O₆
• SMILES: O1C(C(=O)NC(C(CC)C)C(=O)NCCCCNC(=O)C)C1C(O)=O
• InChI: InChI=1/C16H27N3O6/c1-4-9(2)11(19-15(22)12-13(25-12)16(23)24)14(21)18-8-6-5-7-17-10(3)20/h9,11-13H,4-8H2,1-3H3,(H,17,20)(H,18,21)(H,19,22)(H,23,24)/t9-,11+,12+,13+/m1/s1

Potential Energy
Epot(MMFF94)=38.706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.407 g/mol
• logS: -2.05244
• SlogP: -0.5982
• Reactive groups: 1

Topological Properties

• Globularity: 0.0515112
• Sterimol/B1: 2.11175
• Sterimol/B2: 2.5075
• Sterimol/B3: 5.45846
• Sterimol/B4: 9.09143
• Sterimol/L: 20.0356

Surface and Volume Properties

• Accessible surface: 670.874
• Positive charged surface: 455.374
• Negative charged surface: 215.5
• Volume: 339.625
• Hydrophobic surface: 395.695
• Hydrophilic surface: 275.179

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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