MMsINC Database Search


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MMsINC code: MMs02290241

Type: Neutral
Formula: C₁₂H₁₂F₃NO₂

SMILES:

FC(F)(F)c1ccccc1C1N(C)C(=O)C(O)C1

InChI:

InChI=1/C12H12F3NO2/c1-16-9(6-10(17)11(16)18)7-4-2-3-5-8(7)12(13,14)15/h2-5,9-10,17H,6H2,1H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3603 kcal/mol

Physical Properties
Molecular Weight: 259.227 g/mol	logS: -2.62964	SlogP: 2.3765	Reactive groups: 0

Topological Properties
Globularity: 0.213284	Sterimol/B1: 2.33791	Sterimol/B2: 2.5483	Sterimol/B3: 4.97541
Sterimol/B4: 6.27977	Sterimol/L: 11.3241

Surface and Volume Properties
Accessible surface: 417.498	Positive charged surface: 224.129	Negative charged surface: 193.37	Volume: 213
Hydrophobic surface: 245.169	Hydrophilic surface: 172.329

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

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.