MMsINC Database Search


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

MMsINC code: MMs02139052

Type: Neutral
Formula: C₁₁H₈F₆O

SMILES:

FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1(O)CC1

InChI:

InChI=1/C11H8F6O/c12-10(13,14)7-3-6(9(18)1-2-9)4-8(5-7)11(15,16)17/h3-5,18H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0361 kcal/mol

Physical Properties
Molecular Weight: 270.172 g/mol	logS: -3.82138	SlogP: 4.6401	Reactive groups: 0

Topological Properties
Globularity: 0.0893973	Sterimol/B1: 2.73807	Sterimol/B2: 2.87211	Sterimol/B3: 3.32961
Sterimol/B4: 6.35982	Sterimol/L: 10.782

Surface and Volume Properties
Accessible surface: 415.42	Positive charged surface: 115.042	Negative charged surface: 300.378	Volume: 198
Hydrophobic surface: 126.805	Hydrophilic surface: 288.615

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