MMsINC Database Search


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

MMsINC code: MMs02789758

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C16H13ClF3NO3/c1-2-23-14-8-3-10(9-13(14)17)15(22)21-11-4-6-12(7-5-11)24-16(18,19)20/h3-9H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3837 kcal/mol

Physical Properties
Molecular Weight: 359.731 g/mol	logS: -5.65608	SlogP: 5.3095	Reactive groups: 0

Topological Properties
Globularity: 0.0136103	Sterimol/B1: 2.98804	Sterimol/B2: 3.02191	Sterimol/B3: 4.16698
Sterimol/B4: 4.83527	Sterimol/L: 19.9686

Surface and Volume Properties
Accessible surface: 575.873	Positive charged surface: 254.419	Negative charged surface: 321.454	Volume: 291.25
Hydrophobic surface: 396.054	Hydrophilic surface: 179.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.