SIAL-ZINC04533849

MMsINC code: MMs03918912

• Type: Neutral
• Formula: C₁₆H₂₂N₄O₁₃
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O
• InChI: InChI=1/C16H22N4O13/c17-5(1-9(21)22)13(29)18-6(2-10(23)24)14(30)19-7(3-11(25)26)15(31)20-8(16(32)33)4-12(27)28/h5-8H,1-4,17H2,(H,18,29)(H,19,30)(H,20,31)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,32,33)/t5-,6+,7+,8+/m1/s1

Potential Energy
Epot(MMFF94)=57.9702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.367 g/mol
• logS: 0.69351
• SlogP: -4.2485
• Reactive groups: 0

Topological Properties

• Globularity: 0.1565
• Sterimol/B1: 4.85252
• Sterimol/B2: 5.34666
• Sterimol/B3: 5.70837
• Sterimol/B4: 6.07174
• Sterimol/L: 17.7459

Surface and Volume Properties

• Accessible surface: 726.02
• Positive charged surface: 441.816
• Negative charged surface: 284.204
• Volume: 382.125
• Hydrophobic surface: 160.447
• Hydrophilic surface: 565.573

Pharmacophoric Properties

• Hydrogen bond donors: 14
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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