MMsINC Database Search


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MMsINC code: MMs01083307

Type: Neutral
Formula: C₁₂H₁₄F₃NO₂

SMILES:

FC(F)(F)C(=O)Nc1ccc(OCCCC)cc1

InChI:

InChI=1/C12H14F3NO2/c1-2-3-8-18-10-6-4-9(5-7-10)16-11(17)12(13,14)15/h4-7H,2-3,8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4396 kcal/mol

Physical Properties
Molecular Weight: 261.243 g/mol	logS: -3.76454	SlogP: 3.7862	Reactive groups: 0

Topological Properties
Globularity: 0.0190373	Sterimol/B1: 2.57382	Sterimol/B2: 2.76838	Sterimol/B3: 3.71661
Sterimol/B4: 4.03613	Sterimol/L: 17.0327

Surface and Volume Properties
Accessible surface: 483.168	Positive charged surface: 255.872	Negative charged surface: 227.296	Volume: 226.875
Hydrophobic surface: 296.349	Hydrophilic surface: 186.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.