MMsINC Database Search


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MMsINC code: MMs02246951

Type: Neutral
Formula: C₁₄H₉Cl₂F₃O

SMILES:

Clc1ccc(cc1)C(O)(C(F)(F)F)c1ccc(Cl)cc1

InChI:

InChI=1/C14H9Cl2F3O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.558 kcal/mol

Physical Properties
Molecular Weight: 321.125 g/mol	logS: -5.47537	SlogP: 5.523	Reactive groups: 0

Topological Properties
Globularity: 0.274688	Sterimol/B1: 2.82219	Sterimol/B2: 3.14584	Sterimol/B3: 4.92701
Sterimol/B4: 5.12113	Sterimol/L: 13.8993

Surface and Volume Properties
Accessible surface: 472.34	Positive charged surface: 134.697	Negative charged surface: 337.643	Volume: 249.25
Hydrophobic surface: 365.736	Hydrophilic surface: 106.604

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

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Ions/Tautomers related molecules: no related molecules available.