NCID-ZINC05518381

MMsINC code: MMs02469582

• 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)=74.4074 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: 0.0338996
• Sterimol/B1: 2.20133
• Sterimol/B2: 5.11579
• Sterimol/B3: 5.29125
• Sterimol/B4: 5.31142
• Sterimol/L: 20.6046

Surface and Volume Properties

• Accessible surface: 699.249
• Positive charged surface: 468.885
• Negative charged surface: 230.364
• Volume: 367.125
• Hydrophobic surface: 259.906
• Hydrophilic surface: 439.343

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