MMsINC Database Search


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MMsINC code: MMs01086359

Type: Neutral
Formula: C₁₃H₈ClI₂NO₂

SMILES:

Ic1cc(I)cc(C(=O)Nc2ccccc2Cl)c1O

InChI:

InChI=1/C13H8ClI2NO2/c14-9-3-1-2-4-11(9)17-13(19)8-5-7(15)6-10(16)12(8)18/h1-6,18H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5576 kcal/mol

Physical Properties
Molecular Weight: 499.473 g/mol	logS: -5.71025	SlogP: 4.5071	Reactive groups: 0

Topological Properties
Globularity: 0.0181869	Sterimol/B1: 2.43774	Sterimol/B2: 3.43572	Sterimol/B3: 3.45924
Sterimol/B4: 7.08081	Sterimol/L: 15.0315

Surface and Volume Properties
Accessible surface: 531.174	Positive charged surface: 161.97	Negative charged surface: 369.204	Volume: 282.875
Hydrophobic surface: 472.801	Hydrophilic surface: 58.373

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: 0

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Ions/Tautomers related molecules: no related molecules available.