MMsINC Database Search


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MMsINC code: MMs02950192

Type: Neutral
Formula: C₁₃H₁₃F₅O₂

SMILES:

FC(F)(CCCOC(=O)Cc1ccccc1)C(F)(F)F

InChI:

InChI=1/C13H13F5O2/c14-12(15,13(16,17)18)7-4-8-20-11(19)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0668 kcal/mol

Physical Properties
Molecular Weight: 296.235 g/mol	logS: -4.01795	SlogP: 4.58987	Reactive groups: 1

Topological Properties
Globularity: 0.0511667	Sterimol/B1: 2.11059	Sterimol/B2: 3.61729	Sterimol/B3: 3.62112
Sterimol/B4: 4.34259	Sterimol/L: 17.2385

Surface and Volume Properties
Accessible surface: 505.323	Positive charged surface: 236.202	Negative charged surface: 269.121	Volume: 237.5
Hydrophobic surface: 317.155	Hydrophilic surface: 188.168

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.