MMsINC Database Search


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

MMsINC code: MMs00018153

Type: Neutral
Formula: C₁₀H₉F₃O₂

SMILES:

FC(F)(F)C(O)(C1OC1)c1ccccc1

InChI:

InChI=1/C10H9F3O2/c11-10(12,13)9(14,8-6-15-8)7-4-2-1-3-5-7/h1-5,8,14H,6H2/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1237 kcal/mol

Physical Properties
Molecular Weight: 218.174 g/mol	logS: -2.53037	SlogP: 2.5667	Reactive groups: 1

Topological Properties
Globularity: 0.164385	Sterimol/B1: 3.16319	Sterimol/B2: 3.47837	Sterimol/B3: 3.79031
Sterimol/B4: 4.06446	Sterimol/L: 11.0464

Surface and Volume Properties
Accessible surface: 364.355	Positive charged surface: 158.23	Negative charged surface: 206.126	Volume: 177.25
Hydrophobic surface: 238.755	Hydrophilic surface: 125.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.