MMsINC Database Search


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MMsINC code: MMs00126057

Type: Neutral
Formula: C₁₂H₁₂F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)CCC(OC)=O)ccc1

InChI:

InChI=1/C12H12F3NO3/c1-19-11(18)6-5-10(17)16-9-4-2-3-8(7-9)12(13,14)15/h2-4,7H,5-6H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4785 kcal/mol

Physical Properties
Molecular Weight: 275.226 g/mol	logS: -2.81553	SlogP: 2.9086	Reactive groups: 1

Topological Properties
Globularity: 0.0225986	Sterimol/B1: 2.74591	Sterimol/B2: 3.18324	Sterimol/B3: 3.44145
Sterimol/B4: 4.60001	Sterimol/L: 16.945

Surface and Volume Properties
Accessible surface: 487.789	Positive charged surface: 269.717	Negative charged surface: 218.072	Volume: 229
Hydrophobic surface: 297.059	Hydrophilic surface: 190.73

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.