MMsINC Database Search


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MMsINC code: MMs00267530

Type: Neutral
Formula: C₁₂H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)C(=O)NCCCO)ccc1

InChI:

InChI=1/C12H13F3N2O3/c13-12(14,15)8-3-1-4-9(7-8)17-11(20)10(19)16-5-2-6-18/h1,3-4,7,18H,2,5-6H2,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3386 kcal/mol

Physical Properties
Molecular Weight: 290.241 g/mol	logS: -2.81532	SlogP: 1.454	Reactive groups: 0

Topological Properties
Globularity: 0.0190957	Sterimol/B1: 2.46603	Sterimol/B2: 2.9398	Sterimol/B3: 3.39031
Sterimol/B4: 5.973	Sterimol/L: 16.792

Surface and Volume Properties
Accessible surface: 504.311	Positive charged surface: 273.314	Negative charged surface: 230.997	Volume: 241.25
Hydrophobic surface: 251.58	Hydrophilic surface: 252.731

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.