MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00053587

Type: Neutral
Formula: C₁₁H₄ClF₆NO

SMILES:

Clc1cc(nc2c1cccc2OC(F)(F)F)C(F)(F)F

InChI:

InChI=1/C11H4ClF6NO/c12-6-4-8(10(13,14)15)19-9-5(6)2-1-3-7(9)20-11(16,17)18/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4947 kcal/mol

Physical Properties
Molecular Weight: 315.6 g/mol	logS: -5.10651	SlogP: 5.537	Reactive groups: 0

Topological Properties
Globularity: 0.0312316	Sterimol/B1: 2.63791	Sterimol/B2: 2.81621	Sterimol/B3: 3.36182
Sterimol/B4: 6.76193	Sterimol/L: 11.1242

Surface and Volume Properties
Accessible surface: 436.974	Positive charged surface: 96.9155	Negative charged surface: 334.523	Volume: 211.5
Hydrophobic surface: 200.011	Hydrophilic surface: 236.963

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.