MMsINC Database Search


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

MMsINC code: MMs00044039

Type: Neutral
Formula: C₁₄H₉ClF₃NO₂

SMILES:

Clc1cc(cnc1Oc1ccc(cc1)C(=O)C)C(F)(F)F

InChI:

InChI=1/C14H9ClF3NO2/c1-8(20)9-2-4-11(5-3-9)21-13-12(15)6-10(7-19-13)14(16,17)18/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0283 kcal/mol

Physical Properties
Molecular Weight: 315.678 g/mol	logS: -4.32382	SlogP: 5.0602	Reactive groups: 0

Topological Properties
Globularity: 0.0740106	Sterimol/B1: 2.4116	Sterimol/B2: 3.34744	Sterimol/B3: 4.51064
Sterimol/B4: 6.01379	Sterimol/L: 15.1166

Surface and Volume Properties
Accessible surface: 502.305	Positive charged surface: 205.773	Negative charged surface: 296.533	Volume: 251.75
Hydrophobic surface: 351.223	Hydrophilic surface: 151.082

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.