MMsINC Database Search


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MMsINC code: MMs01727472

Type: Neutral
Formula: C₁₅H₁₈I₃NO₃

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)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.478 kcal/mol

Physical Properties
Molecular Weight: 641.025 g/mol	logS: -5.91566	SlogP: 4.89227	Reactive groups: 0

Topological Properties
Globularity: 0.0706025	Sterimol/B1: 2.94938	Sterimol/B2: 3.79089	Sterimol/B3: 4.83823
Sterimol/B4: 5.98969	Sterimol/L: 17.0452

Surface and Volume Properties
Accessible surface: 595.254	Positive charged surface: 274.017	Negative charged surface: 321.237	Volume: 354
Hydrophobic surface: 459.701	Hydrophilic surface: 135.553

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.