MMsINC Database Search


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MMsINC code: MMs01221860

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1cc(Nc2ccccc2C(OCC(=O)N)=O)ccc1

InChI:

InChI=1/C16H13F3N2O3/c17-16(18,19)10-4-3-5-11(8-10)21-13-7-2-1-6-12(13)15(23)24-9-14(20)22/h1-8,21H,9H2,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.752 kcal/mol

Physical Properties
Molecular Weight: 338.285 g/mol	logS: -4.72204	SlogP: 3.4026	Reactive groups: 0

Topological Properties
Globularity: 0.129846	Sterimol/B1: 3.11074	Sterimol/B2: 3.74846	Sterimol/B3: 4.16381
Sterimol/B4: 9.29317	Sterimol/L: 13.6045

Surface and Volume Properties
Accessible surface: 546.577	Positive charged surface: 279.877	Negative charged surface: 266.701	Volume: 279.75
Hydrophobic surface: 294.126	Hydrophilic surface: 252.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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.