SIAL-ZINC04533886

MMsINC code: MMs03918941

• Type: Neutral
• Formula: C₁₅H₂₇N₅O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)C)C)C)C
• InChI: InChI=1/C15H27N5O6/c1-6(16)11(21)17-7(2)12(22)18-8(3)13(23)19-9(4)14(24)20-10(5)15(25)26/h6-10H,16H2,1-5H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)(H,25,26)/t6-,7+,8+,9+,10+/m1/s1

Potential Energy
Epot(MMFF94)=82.1249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.41 g/mol
• logS: -1.60407
• SlogP: -2.563
• Reactive groups: 0

Topological Properties

• Globularity: 0.029485
• Sterimol/B1: 2.14135
• Sterimol/B2: 3.33709
• Sterimol/B3: 4.60695
• Sterimol/B4: 4.85367
• Sterimol/L: 22.2475

Surface and Volume Properties

• Accessible surface: 677.398
• Positive charged surface: 446.834
• Negative charged surface: 230.564
• Volume: 344.875
• Hydrophobic surface: 300.657
• Hydrophilic surface: 376.741

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0