MMsINC Database Search


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MMsINC code: MMs02263674

Type: Neutral
Formula: C₁₄H₉Cl₃O₃

SMILES:

ClC(Cl)(Cl)c1ccccc1C(=O)c1cc(O)ccc1O

InChI:

InChI=1/C14H9Cl3O3/c15-14(16,17)11-4-2-1-3-9(11)13(20)10-7-8(18)5-6-12(10)19/h1-7,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.731 kcal/mol

Physical Properties
Molecular Weight: 331.582 g/mol	logS: -5.11511	SlogP: 4.467	Reactive groups: 0

Topological Properties
Globularity: 0.186052	Sterimol/B1: 2.5332	Sterimol/B2: 3.59604	Sterimol/B3: 4.64123
Sterimol/B4: 7.11705	Sterimol/L: 13.1694

Surface and Volume Properties
Accessible surface: 478.043	Positive charged surface: 186.442	Negative charged surface: 291.601	Volume: 261.75
Hydrophobic surface: 236.725	Hydrophilic surface: 241.318

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: no related molecules available.