MMsINC Database Search


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

MMsINC code: MMs02856091

Type: Neutral
Formula: C₁₂H₁₀F₆O₂

SMILES:

FC1(F)C(O)(CC(O)c2ccccc2)C(F)(F)C1(F)F

InChI:

InChI=1/C12H10F6O2/c13-10(14)9(20,11(15,16)12(10,17)18)6-8(19)7-4-2-1-3-5-7/h1-5,8,19-20H,6H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9971 kcal/mol

Physical Properties
Molecular Weight: 300.198 g/mol	logS: -3.41399	SlogP: 4.1159	Reactive groups: 0

Topological Properties
Globularity: 0.107669	Sterimol/B1: 3.35404	Sterimol/B2: 3.59417	Sterimol/B3: 3.80576
Sterimol/B4: 3.83978	Sterimol/L: 13.226

Surface and Volume Properties
Accessible surface: 433.789	Positive charged surface: 154.212	Negative charged surface: 279.578	Volume: 220
Hydrophobic surface: 206.182	Hydrophilic surface: 227.607

Pharmacophoric Properties
Hydrogen bond donors: 2	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.