NCID-ZINC05518385

MMsINC code: MMs02469584

• Type: Neutral
• Formula: C₁₆H₂₆N₄O₉
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC=O)C(C)C)CO)CCC(O)=O
• InChI: InChI=1/C16H26N4O9/c1-8(2)13(18-7-22)15(27)17-5-11(23)19-10(6-21)14(26)20-9(16(28)29)3-4-12(24)25/h7-10,13,21H,3-6H2,1-2H3,(H,17,27)(H,18,22)(H,19,23)(H,20,26)(H,24,25)(H,28,29)/t9-,10+,13+/m0/s1

Potential Energy
Epot(MMFF94)=74.4102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.403 g/mol
• logS: -0.78068
• SlogP: -3.2155
• Reactive groups: 0

Topological Properties

• Globularity: 0.0320676
• Sterimol/B1: 2.69084
• Sterimol/B2: 3.10019
• Sterimol/B3: 4.68149
• Sterimol/B4: 7.24538
• Sterimol/L: 20.2792

Surface and Volume Properties

• Accessible surface: 699.691
• Positive charged surface: 470.177
• Negative charged surface: 229.514
• Volume: 366.375
• Hydrophobic surface: 261.975
• Hydrophilic surface: 437.716

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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