MMsINC Database Search


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

MMsINC code: MMs03622066

Type: Neutral
Formula: C₁₁H₁₁ClF₃NO

SMILES:

ClCCCC(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C11H11ClF3NO/c12-7-3-6-10(17)16-9-5-2-1-4-8(9)11(13,14)15/h1-2,4-5H,3,6-7H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6233 kcal/mol

Physical Properties
Molecular Weight: 265.662 g/mol	logS: -3.49249	SlogP: 3.9744	Reactive groups: 1

Topological Properties
Globularity: 0.0317546	Sterimol/B1: 2.71917	Sterimol/B2: 2.81376	Sterimol/B3: 3.32516
Sterimol/B4: 5.53453	Sterimol/L: 14.4412

Surface and Volume Properties
Accessible surface: 451.546	Positive charged surface: 196.986	Negative charged surface: 254.56	Volume: 216.375
Hydrophobic surface: 256.567	Hydrophilic surface: 194.979

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.