MMsINC Database Search


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

MMsINC code: MMs02207522

Type: Neutral
Formula: C₁₃H₁₅ClF₃NO

SMILES:

Clc1ccc(cc1NC(=O)CCCCC)C(F)(F)F

InChI:

InChI=1/C13H15ClF3NO/c1-2-3-4-5-12(19)18-11-8-9(13(15,16)17)6-7-10(11)14/h6-8H,2-5H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2417 kcal/mol

Physical Properties
Molecular Weight: 293.716 g/mol	logS: -5.1326	SlogP: 5.1891	Reactive groups: 0

Topological Properties
Globularity: 0.0232532	Sterimol/B1: 2.79983	Sterimol/B2: 2.82538	Sterimol/B3: 4.07874
Sterimol/B4: 5.95584	Sterimol/L: 15.8476

Surface and Volume Properties
Accessible surface: 510.822	Positive charged surface: 250.672	Negative charged surface: 260.15	Volume: 250.875
Hydrophobic surface: 350.387	Hydrophilic surface: 160.435

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.