MMsINC Database Search


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

MMsINC code: MMs00025489

Type: Neutral
Formula: C₇H₄ClF₃O

SMILES:

Clc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C7H4ClF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1501 kcal/mol

Physical Properties
Molecular Weight: 196.555 g/mol	logS: -3.3085	SlogP: 3.6585	Reactive groups: 0

Topological Properties
Globularity: 0.0345132	Sterimol/B1: 2.54955	Sterimol/B2: 2.63614	Sterimol/B3: 2.64
Sterimol/B4: 5.27902	Sterimol/L: 11.3252

Surface and Volume Properties
Accessible surface: 331.512	Positive charged surface: 91.6736	Negative charged surface: 239.838	Volume: 142.25
Hydrophobic surface: 212.282	Hydrophilic surface: 119.23

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.