MMsINC Database Search


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MMsINC code: MMs02324111

Type: Neutral
Formula: C₁₀H₉Cl₃O₃

SMILES:

Clc1cc(Cl)ccc1OCC(OCCCl)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8622 kcal/mol

Physical Properties
Molecular Weight: 283.538 g/mol	logS: -4.07729	SlogP: 3.1542	Reactive groups: 1

Topological Properties
Globularity: 0.0179778	Sterimol/B1: 2.3982	Sterimol/B2: 2.54395	Sterimol/B3: 3.5003
Sterimol/B4: 6.46333	Sterimol/L: 15.9331

Surface and Volume Properties
Accessible surface: 484.318	Positive charged surface: 206.985	Negative charged surface: 277.333	Volume: 224.375
Hydrophobic surface: 373.888	Hydrophilic surface: 110.43

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.