MMsINC Database Search


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

MMsINC code: MMs00012989

Type: Neutral
Formula: C₉H₉F₃O

SMILES:

FC(F)(F)c1cc(ccc1)C(O)C

InChI:

InChI=1/C9H9F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6,13H,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4015 kcal/mol

Physical Properties
Molecular Weight: 190.164 g/mol	logS: -2.53966	SlogP: 3.1657	Reactive groups: 0

Topological Properties
Globularity: 0.100712	Sterimol/B1: 2.05462	Sterimol/B2: 2.63926	Sterimol/B3: 3.8592
Sterimol/B4: 5.39738	Sterimol/L: 10.7187

Surface and Volume Properties
Accessible surface: 354.624	Positive charged surface: 152.519	Negative charged surface: 202.105	Volume: 159.25
Hydrophobic surface: 186.999	Hydrophilic surface: 167.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.