MMsINC Database Search


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MMsINC code: MMs02513739

Type: Neutral
Formula: C₁₅H₁₀I₂O

SMILES:

IC(I)=C(C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H10I2O/c16-15(17)13(11-7-3-1-4-8-11)14(18)12-9-5-2-6-10-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.826 kcal/mol

Physical Properties
Molecular Weight: 460.052 g/mol	logS: -7.71115	SlogP: 5.217	Reactive groups: 1

Topological Properties
Globularity: 0.174391	Sterimol/B1: 2.47321	Sterimol/B2: 3.38811	Sterimol/B3: 3.67222
Sterimol/B4: 9.24814	Sterimol/L: 12.1723

Surface and Volume Properties
Accessible surface: 488.851	Positive charged surface: 188.334	Negative charged surface: 300.517	Volume: 278.375
Hydrophobic surface: 470.685	Hydrophilic surface: 18.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.