MMsINC Database Search


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MMsINC code: MMs02863055

Type: Neutral
Formula: C₁₁H₁₁Cl₃O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(OC(C)C)=O

InChI:

InChI=1/C11H11Cl3O3/c1-6(2)17-11(15)5-16-10-4-8(13)7(12)3-9(10)14/h3-4,6H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.845 kcal/mol

Physical Properties
Molecular Weight: 297.565 g/mol	logS: -4.70072	SlogP: 3.9772	Reactive groups: 1

Topological Properties
Globularity: 0.0409796	Sterimol/B1: 2.4593	Sterimol/B2: 4.10415	Sterimol/B3: 4.12052
Sterimol/B4: 5.91761	Sterimol/L: 15.8686

Surface and Volume Properties
Accessible surface: 507.834	Positive charged surface: 218.93	Negative charged surface: 288.904	Volume: 240.875
Hydrophobic surface: 425.938	Hydrophilic surface: 81.896

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.