MMsINC Database Search


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

MMsINC code: MMs02264780

Type: Neutral
Formula: C₁₂H₈F₆O₄

SMILES:

FC(F)(F)C(O)(CC(=O)c1ccccc1C(O)=O)C(F)(F)F

InChI:

InChI=1/C12H8F6O4/c13-11(14,15)10(22,12(16,17)18)5-8(19)6-3-1-2-4-7(6)9(20)21/h1-4,22H,5H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6837 kcal/mol

Physical Properties
Molecular Weight: 330.18 g/mol	logS: -3.50455	SlogP: 3.6531	Reactive groups: 0

Topological Properties
Globularity: 0.0886996	Sterimol/B1: 2.47227	Sterimol/B2: 3.39819	Sterimol/B3: 3.6872
Sterimol/B4: 7.16349	Sterimol/L: 12.8238

Surface and Volume Properties
Accessible surface: 438.991	Positive charged surface: 164.295	Negative charged surface: 274.696	Volume: 229.75
Hydrophobic surface: 162.626	Hydrophilic surface: 276.365

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02264781
NCID-ZINC01615017