MMsINC Database Search


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MMsINC code: MMs00052342

Type: Neutral
Formula: C₁₀H₁₁F₃O

SMILES:

FC(F)(F)c1cc(ccc1)C(O)CC

InChI:

InChI=1/C10H11F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,9,14H,2H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.034 kcal/mol

Physical Properties
Molecular Weight: 204.191 g/mol	logS: -2.74143	SlogP: 3.5558	Reactive groups: 0

Topological Properties
Globularity: 0.0813365	Sterimol/B1: 2.47063	Sterimol/B2: 3.0694	Sterimol/B3: 3.5905
Sterimol/B4: 5.23763	Sterimol/L: 11.7784

Surface and Volume Properties
Accessible surface: 383.736	Positive charged surface: 177.743	Negative charged surface: 205.993	Volume: 178.875
Hydrophobic surface: 219.984	Hydrophilic surface: 163.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.