MMsINC Database Search


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MMsINC code: MMs02863416

Type: Neutral
Formula: C₁₁H₁₁Cl₃O₃

SMILES:

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

InChI:

InChI=1/C11H11Cl3O3/c1-6(17-7(2)15)5-16-11-4-9(13)8(12)3-10(11)14/h3-4,6H,5H2,1-2H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1371 kcal/mol

Physical Properties
Molecular Weight: 297.565 g/mol	logS: -4.38087	SlogP: 3.9772	Reactive groups: 0

Topological Properties
Globularity: 0.132247	Sterimol/B1: 2.27736	Sterimol/B2: 2.59067	Sterimol/B3: 5.36458
Sterimol/B4: 5.85414	Sterimol/L: 14.8739

Surface and Volume Properties
Accessible surface: 496.971	Positive charged surface: 205.954	Negative charged surface: 291.017	Volume: 240.75
Hydrophobic surface: 435.352	Hydrophilic surface: 61.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.