MMsINC Database Search


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

MMsINC code: MMs01493120

Type: Tautomer
Formula: C₁₄H₁₃F₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)/C(/O)=C\1/CCCCC/1=O

InChI:

InChI=1/C14H13F3O2/c15-14(16,17)10-5-3-4-9(8-10)13(19)11-6-1-2-7-12(11)18/h3-5,8,19H,1-2,6-7H2/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7593 kcal/mol

Physical Properties
Molecular Weight: 270.25 g/mol	logS: -3.5655	SlogP: 4.4291	Reactive groups: 1

Topological Properties
Globularity: 0.100942	Sterimol/B1: 2.10481	Sterimol/B2: 2.43868	Sterimol/B3: 4.84701
Sterimol/B4: 5.8719	Sterimol/L: 13.491

Surface and Volume Properties
Accessible surface: 450.978	Positive charged surface: 230.757	Negative charged surface: 220.221	Volume: 231.125
Hydrophobic surface: 277.58	Hydrophilic surface: 173.398

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs01493117
ENAMINE-ZINC03529884