BACHEM-ZINC04761071

MMsINC code: MMs00484811

• Type: Neutral
• Formula: C₁₅H₂₆N₄O₆
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C)C)C)C)C
• InChI: InChI=1/C15H26N4O6/c1-7(16-11(5)20)12(21)17-8(2)13(22)18-9(3)14(23)19-10(4)15(24)25-6/h7-10H,1-6H3,(H,16,20)(H,17,21)(H,18,22)(H,19,23)/t7-,8-,9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=71.255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.395 g/mol
• logS: -2.00519
• SlogP: -1.8019
• Reactive groups: 0

Topological Properties

• Globularity: 0.0264289
• Sterimol/B1: 2.25163
• Sterimol/B2: 2.72274
• Sterimol/B3: 4.03734
• Sterimol/B4: 5.86241
• Sterimol/L: 22.6535

Surface and Volume Properties

• Accessible surface: 669.41
• Positive charged surface: 455.085
• Negative charged surface: 214.326
• Volume: 336.875
• Hydrophobic surface: 408.532
• Hydrophilic surface: 260.878

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1