MMsINC Database Search


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MMsINC code: MMs02160346

Type: Neutral
Formula: C₁₅H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1cc(OCCOC(=O)Nc2ccccc2)ncc1

InChI:

InChI=1/C15H13F3N2O3/c16-15(17,18)11-6-7-19-13(10-11)22-8-9-23-14(21)20-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8558 kcal/mol

Physical Properties
Molecular Weight: 326.274 g/mol	logS: -3.61818	SlogP: 4.0394	Reactive groups: 0

Topological Properties
Globularity: 0.0483743	Sterimol/B1: 3.50779	Sterimol/B2: 4.0044	Sterimol/B3: 4.1621
Sterimol/B4: 5.10347	Sterimol/L: 17.8638

Surface and Volume Properties
Accessible surface: 564.632	Positive charged surface: 315.432	Negative charged surface: 249.2	Volume: 273.875
Hydrophobic surface: 379.967	Hydrophilic surface: 184.665

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.