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MMsINC code: MMs01727471

Type: Ionized
Formula: C₁₅H₁₇I₃NO₃-

SMILES:

Ic1c(CC(CC)C(=O)[O-])c(I)cc(I)c1NC(=O)CCC

InChI:

InChI=1/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5425 kcal/mol

Physical Properties
Molecular Weight: 640.017 g/mol	logS: -6.17611	SlogP: 3.55757	Reactive groups: 0

Topological Properties
Globularity: 0.0724145	Sterimol/B1: 3.52429	Sterimol/B2: 3.98051	Sterimol/B3: 4.31626
Sterimol/B4: 7.05176	Sterimol/L: 16.8746

Surface and Volume Properties
Accessible surface: 617.888	Positive charged surface: 245.867	Negative charged surface: 372.021	Volume: 362.75
Hydrophobic surface: 478.5	Hydrophilic surface: 139.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01727470
FDA-ZINC03831594