MMsINC Database Search


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MMsINC code: MMs02643848

Type: Neutral
Formula: C₁₀H₁₀Cl₃NO₂

SMILES:

ClC(Cl)(Cl)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C10H10Cl3NO2/c1-2-16-8-5-3-7(4-6-8)14-9(15)10(11,12)13/h3-6H,2H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5516 kcal/mol

Physical Properties
Molecular Weight: 282.554 g/mol	logS: -4.37232	SlogP: 3.8139	Reactive groups: 0

Topological Properties
Globularity: 0.0282999	Sterimol/B1: 2.89432	Sterimol/B2: 3.72504	Sterimol/B3: 3.75836
Sterimol/B4: 3.96709	Sterimol/L: 15.3046

Surface and Volume Properties
Accessible surface: 472.677	Positive charged surface: 189.754	Negative charged surface: 282.923	Volume: 226.125
Hydrophobic surface: 236.093	Hydrophilic surface: 236.584

Pharmacophoric Properties
Hydrogen bond donors: 1	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.