MMsINC Database Search


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MMsINC code: MMs02148957

Type: Neutral
Formula: C₁₃H₇Cl₃F₃NO

SMILES:

Clc1cc(cnc1COc1ccc(Cl)cc1Cl)C(F)(F)F

InChI:

InChI=1/C13H7Cl3F3NO/c14-8-1-2-12(10(16)4-8)21-6-11-9(15)3-7(5-20-11)13(17,18)19/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0601 kcal/mol

Physical Properties
Molecular Weight: 356.558 g/mol	logS: -5.35736	SlogP: 6.2175	Reactive groups: 0

Topological Properties
Globularity: 0.0645175	Sterimol/B1: 2.44918	Sterimol/B2: 3.47884	Sterimol/B3: 4.78811
Sterimol/B4: 6.07293	Sterimol/L: 16.4694

Surface and Volume Properties
Accessible surface: 522.547	Positive charged surface: 155.627	Negative charged surface: 366.919	Volume: 264.125
Hydrophobic surface: 400.386	Hydrophilic surface: 122.161

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.