MMsINC Database Search


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MMsINC code: MMs01086364

Type: Neutral
Formula: C₁₅H₁₃I₂NO₂

SMILES:

Ic1cc(I)cc(C(=O)Nc2ccc(cc2C)C)c1O

InChI:

InChI=1/C15H13I2NO2/c1-8-3-4-13(9(2)5-8)18-15(20)11-6-10(16)7-12(17)14(11)19/h3-7,19H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8593 kcal/mol

Physical Properties
Molecular Weight: 493.082 g/mol	logS: -5.61035	SlogP: 4.47054	Reactive groups: 0

Topological Properties
Globularity: 0.0216714	Sterimol/B1: 3.16975	Sterimol/B2: 3.26768	Sterimol/B3: 3.98695
Sterimol/B4: 6.35308	Sterimol/L: 16.0074

Surface and Volume Properties
Accessible surface: 561.763	Positive charged surface: 225.852	Negative charged surface: 335.911	Volume: 304.125
Hydrophobic surface: 502.159	Hydrophilic surface: 59.604

Pharmacophoric Properties
Hydrogen bond donors: 2	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.