MMsINC Database Search


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MMsINC code: MMs01111557

Type: Neutral
Formula: C₁₂H₁₂F₃NO₃

SMILES:

FC(F)(F)C(NC(=O)c1ccccc1)C(OCC)=O

InChI:

InChI=1/C12H12F3NO3/c1-2-19-11(18)9(12(13,14)15)16-10(17)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8404 kcal/mol

Physical Properties
Molecular Weight: 275.226 g/mol	logS: -3.34938	SlogP: 2.3303	Reactive groups: 1

Topological Properties
Globularity: 0.0444522	Sterimol/B1: 2.39666	Sterimol/B2: 3.69175	Sterimol/B3: 4.23653
Sterimol/B4: 4.62307	Sterimol/L: 15.6385

Surface and Volume Properties
Accessible surface: 479.443	Positive charged surface: 239.065	Negative charged surface: 240.378	Volume: 229
Hydrophobic surface: 306.51	Hydrophilic surface: 172.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.