MMsINC Database Search


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MMsINC code: MMs00136162

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2occc2)c(N2CCOCC2)cc1

InChI:

InChI=1/C16H15F3N2O3/c17-16(18,19)11-3-4-13(21-5-8-23-9-6-21)12(10-11)20-15(22)14-2-1-7-24-14/h1-4,7,10H,5-6,8-9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.174 kcal/mol

Physical Properties
Molecular Weight: 340.301 g/mol	logS: -4.38188	SlogP: 3.6988	Reactive groups: 0

Topological Properties
Globularity: 0.10714	Sterimol/B1: 3.60587	Sterimol/B2: 3.62107	Sterimol/B3: 4.36275
Sterimol/B4: 7.54285	Sterimol/L: 13.0706

Surface and Volume Properties
Accessible surface: 546.47	Positive charged surface: 297.102	Negative charged surface: 249.368	Volume: 285.75
Hydrophobic surface: 375.834	Hydrophilic surface: 170.636

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.