MMsINC Database Search


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MMsINC code: MMs00489130

Type: Neutral
Formula: C₁₂H₁₃F₃O₂

SMILES:

FC(F)(F)C(O)(CC(=O)CC)c1ccccc1

InChI:

InChI=1/C12H13F3O2/c1-2-10(16)8-11(17,12(13,14)15)9-6-4-3-5-7-9/h3-7,17H,2,8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2284 kcal/mol

Physical Properties
Molecular Weight: 246.228 g/mol	logS: -2.66129	SlogP: 3.5371	Reactive groups: 1

Topological Properties
Globularity: 0.233469	Sterimol/B1: 2.9172	Sterimol/B2: 3.39913	Sterimol/B3: 4.05369
Sterimol/B4: 6.59274	Sterimol/L: 11.0565

Surface and Volume Properties
Accessible surface: 416.929	Positive charged surface: 216.74	Negative charged surface: 200.189	Volume: 212.375
Hydrophobic surface: 270.208	Hydrophilic surface: 146.721

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.