MMsINC Database Search


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MMsINC code: MMs01338749

Type: Neutral
Formula: C₁₃H₁₃F₃O₃

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)COC(=O)CCC

InChI:

InChI=1/C13H13F3O3/c1-2-4-12(18)19-8-11(17)9-5-3-6-10(7-9)13(14,15)16/h3,5-7H,2,4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5881 kcal/mol

Physical Properties
Molecular Weight: 274.238 g/mol	logS: -3.87886	SlogP: 3.5429	Reactive groups: 1

Topological Properties
Globularity: 0.0144538	Sterimol/B1: 2.63623	Sterimol/B2: 2.6399	Sterimol/B3: 3.17631
Sterimol/B4: 4.81335	Sterimol/L: 17.295

Surface and Volume Properties
Accessible surface: 494.162	Positive charged surface: 244.308	Negative charged surface: 249.854	Volume: 234
Hydrophobic surface: 293.633	Hydrophilic surface: 200.529

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.