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MMsINC code: MMs01976276

Type: Neutral
Formula: C₈H₅Cl₃O₃

SMILES:

Clc1cc(Cl)cc(Cl)c1OCC(O)=O

InChI:

InChI=1/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5318 kcal/mol

Physical Properties
Molecular Weight: 255.484 g/mol	logS: -3.63397	SlogP: 3.1102	Reactive groups: 0

Topological Properties
Globularity: 0.0434706	Sterimol/B1: 2.57048	Sterimol/B2: 3.09708	Sterimol/B3: 3.5515
Sterimol/B4: 5.9484	Sterimol/L: 13.3204

Surface and Volume Properties
Accessible surface: 405.272	Positive charged surface: 129.396	Negative charged surface: 275.877	Volume: 188.625
Hydrophobic surface: 299.36	Hydrophilic surface: 105.912

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01976277
IFLAB-ZINC00150865