SIAL-ZINC04533887

MMsINC code: MMs03918942

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=82.7925 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: 0.031524
• Sterimol/B1: 2.36989
• Sterimol/B2: 3.11957
• Sterimol/B3: 4.62908
• Sterimol/B4: 4.97499
• Sterimol/L: 22.0765

Surface and Volume Properties

• Accessible surface: 677.183
• Positive charged surface: 439.775
• Negative charged surface: 237.408
• Volume: 348.875
• Hydrophobic surface: 294.326
• Hydrophilic surface: 382.857

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