MMsINC Database Search


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MMsINC code: MMs01439721

Type: Neutral
Formula: C₁₇H₁₆F₃NO₃

SMILES:

FC(F)(F)CNC(=O)COc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C17H16F3NO3/c18-17(19,20)12-21-16(22)11-24-15-8-6-14(7-9-15)23-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6778 kcal/mol

Physical Properties
Molecular Weight: 339.313 g/mol	logS: -4.5091	SlogP: 4.0092	Reactive groups: 0

Topological Properties
Globularity: 0.0280505	Sterimol/B1: 3.06663	Sterimol/B2: 3.61749	Sterimol/B3: 3.61759
Sterimol/B4: 5.32886	Sterimol/L: 21.0956

Surface and Volume Properties
Accessible surface: 604.702	Positive charged surface: 304.893	Negative charged surface: 299.809	Volume: 297.875
Hydrophobic surface: 427.646	Hydrophilic surface: 177.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.