MMsINC Database Search


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MMsINC code: MMs02852258

Type: Neutral
Formula: C₁₃H₉Cl₃O

SMILES:

Clc1cc(Cl)ccc1OCc1ccc(Cl)cc1

InChI:

InChI=1/C13H9Cl3O/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(15)7-12(13)16/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9928 kcal/mol

Physical Properties
Molecular Weight: 287.573 g/mol	logS: -5.40603	SlogP: 5.4922	Reactive groups: 0

Topological Properties
Globularity: 0.0852464	Sterimol/B1: 2.4202	Sterimol/B2: 3.40076	Sterimol/B3: 4.81888
Sterimol/B4: 5.25145	Sterimol/L: 16.5312

Surface and Volume Properties
Accessible surface: 487.248	Positive charged surface: 167.593	Negative charged surface: 319.655	Volume: 240.25
Hydrophobic surface: 483.107	Hydrophilic surface: 4.141

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: 1

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Ions/Tautomers related molecules: no related molecules available.