MMsINC Database Search


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MMsINC code: MMs02449556

Type: Neutral
Formula: C₁₀H₉I₂NO₃

SMILES:

ICC(=O)Nc1ccc(OC(=O)CI)cc1

InChI:

InChI=1/C10H9I2NO3/c11-5-9(14)13-7-1-3-8(4-2-7)16-10(15)6-12/h1-4H,5-6H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8837 kcal/mol

Physical Properties
Molecular Weight: 444.994 g/mol	logS: -5.54967	SlogP: 2.4005	Reactive groups: 1

Topological Properties
Globularity: 0.035247	Sterimol/B1: 3.03772	Sterimol/B2: 3.52649	Sterimol/B3: 4.11189
Sterimol/B4: 4.85156	Sterimol/L: 16.688

Surface and Volume Properties
Accessible surface: 504.619	Positive charged surface: 204.78	Negative charged surface: 299.839	Volume: 246
Hydrophobic surface: 431	Hydrophilic surface: 73.619

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.