MMsINC Database Search


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

MMsINC code: MMs02494131

Type: Neutral
Formula: C₁₂H₁₄F₆O₂

SMILES:

FC(F)(F)C(O)(C(F)(F)F)C1C(CC(=CC1=O)C)(C)C

InChI:

InChI=1/C12H14F6O2/c1-6-4-7(19)8(9(2,3)5-6)10(20,11(13,14)15)12(16,17)18/h4,8,20H,5H2,1-3H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.432 kcal/mol

Physical Properties
Molecular Weight: 304.23 g/mol	logS: -4.05445	SlogP: 4.2434	Reactive groups: 1

Topological Properties
Globularity: 0.381515	Sterimol/B1: 2.55119	Sterimol/B2: 3.44579	Sterimol/B3: 5.24982
Sterimol/B4: 5.38091	Sterimol/L: 10.6954

Surface and Volume Properties
Accessible surface: 404.824	Positive charged surface: 172.043	Negative charged surface: 232.782	Volume: 223.75
Hydrophobic surface: 188.559	Hydrophilic surface: 216.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.