MMsINC Database Search


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

MMsINC code: MMs01083072

Type: Neutral
Formula: C₁₂H₁₀F₆O₃

SMILES:

FC(F)(F)C(C(OCCOc1ccccc1)=O)C(F)(F)F

InChI:

InChI=1/C12H10F6O3/c13-11(14,15)9(12(16,17)18)10(19)21-7-6-20-8-4-2-1-3-5-8/h1-5,9H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.51831 kcal/mol

Physical Properties
Molecular Weight: 316.197 g/mol	logS: -3.76589	SlogP: 4.1892	Reactive groups: 1

Topological Properties
Globularity: 0.0792382	Sterimol/B1: 3.18113	Sterimol/B2: 3.23909	Sterimol/B3: 3.77786
Sterimol/B4: 4.61142	Sterimol/L: 15.162

Surface and Volume Properties
Accessible surface: 496.586	Positive charged surface: 209.918	Negative charged surface: 286.668	Volume: 236
Hydrophobic surface: 286.862	Hydrophilic surface: 209.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.