SIAL-ZINC04533848

MMsINC code: MMs03918910

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=53.15 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: 0.181492
• Sterimol/B1: 4.2917
• Sterimol/B2: 5.13468
• Sterimol/B3: 5.6053
• Sterimol/B4: 7.9466
• Sterimol/L: 15.8829

Surface and Volume Properties

• Accessible surface: 727.494
• Positive charged surface: 439.962
• Negative charged surface: 287.532
• Volume: 380.625
• Hydrophobic surface: 162.89
• Hydrophilic surface: 564.604

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