FDA-ZINC03831114

MMsINC code: MMs01727013

• 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)=185.349 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: 0.181488
• Sterimol/B1: 2.03822
• Sterimol/B2: 4.80787
• Sterimol/B3: 4.81162
• Sterimol/B4: 10.7442
• Sterimol/L: 14.8812

Surface and Volume Properties

• Accessible surface: 703.526
• Positive charged surface: 392.172
• Negative charged surface: 311.354
• Volume: 453.25
• Hydrophobic surface: 463.86
• Hydrophilic surface: 239.666

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