FDA-ZINC03831115

MMsINC code: MMs01727014

• Type: Neutral
• Formula: C₁₈H₂₂I₃N₃O₈
• SMILES: Ic1c(C(=O)NC2C(O)C(O)C(OC2O)CO)c(I)c(NC(=O)C)c(I)c1N(C(=O)C)C
• InChI: InChI=1/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15+,16+,18-/m0/s1

Potential Energy
Epot(MMFF94)=185.3 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 789.099 g/mol
• logS: -4.18053
• SlogP: -0.0288
• Reactive groups: 0

Topological Properties

• Globularity: 0.0882648
• Sterimol/B1: 2.06745
• Sterimol/B2: 3.73315
• Sterimol/B3: 4.71644
• Sterimol/B4: 10.36
• Sterimol/L: 17.8694

Surface and Volume Properties

• Accessible surface: 713.389
• Positive charged surface: 386.414
• Negative charged surface: 326.975
• Volume: 451.25
• Hydrophobic surface: 462.7
• Hydrophilic surface: 250.689

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0