MMsINC Database Search


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MMsINC code: MMs02245089

Type: Neutral
Formula: C₁₀H₉Cl₃O₃

SMILES:

ClC(Cl)(Cl)C(OCCOc1ccccc1)=O

InChI:

InChI=1/C10H9Cl3O3/c11-10(12,13)9(14)16-7-6-15-8-4-2-1-3-5-8/h1-5H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0724 kcal/mol

Physical Properties
Molecular Weight: 283.538 g/mol	logS: -4.25119	SlogP: 3.3987	Reactive groups: 0

Topological Properties
Globularity: 0.0617669	Sterimol/B1: 3.52994	Sterimol/B2: 4.04404	Sterimol/B3: 4.11554
Sterimol/B4: 4.30228	Sterimol/L: 15.184

Surface and Volume Properties
Accessible surface: 487.301	Positive charged surface: 185.431	Negative charged surface: 301.87	Volume: 226.375
Hydrophobic surface: 271.532	Hydrophilic surface: 215.769

Pharmacophoric Properties
Hydrogen bond donors: 0	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.