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MMsINC code: MMs03245192

Type: Neutral
Formula: C₁₆H₁₁Cl₃O₃

SMILES:

Clc1cc(Cl)ccc1C(CC(=O)c1ccc(Cl)cc1)C(O)=O

InChI:

InChI=1/C16H11Cl3O3/c17-10-3-1-9(2-4-10)15(20)8-13(16(21)22)12-6-5-11(18)7-14(12)19/h1-7,13H,8H2,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9076 kcal/mol

Physical Properties
Molecular Weight: 357.62 g/mol	logS: -5.47435	SlogP: 5.088	Reactive groups: 0

Topological Properties
Globularity: 0.0863687	Sterimol/B1: 3.82697	Sterimol/B2: 3.83367	Sterimol/B3: 4.34479
Sterimol/B4: 5.32439	Sterimol/L: 16.9239

Surface and Volume Properties
Accessible surface: 551.119	Positive charged surface: 193.54	Negative charged surface: 357.579	Volume: 292.875
Hydrophobic surface: 453.836	Hydrophilic surface: 97.283

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03245193
PUBCHEM-ZINC05344397