MMsINC Database Search


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

MMsINC code: MMs00046075

Type: Neutral
Formula: C₉H₇ClF₃NO

SMILES:

ClCC(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C9H7ClF3NO/c10-5-8(15)14-7-3-1-2-6(4-7)9(11,12)13/h1-4H,5H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5299 kcal/mol

Physical Properties
Molecular Weight: 237.608 g/mol	logS: -3.4088	SlogP: 3.1942	Reactive groups: 1

Topological Properties
Globularity: 0.0415322	Sterimol/B1: 2.41677	Sterimol/B2: 2.62172	Sterimol/B3: 2.9923
Sterimol/B4: 6.01571	Sterimol/L: 12.0254

Surface and Volume Properties
Accessible surface: 398.438	Positive charged surface: 147.482	Negative charged surface: 250.957	Volume: 180.875
Hydrophobic surface: 180.749	Hydrophilic surface: 217.689

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.