MMsINC Database Search


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MMsINC code: MMs00051208

Type: Neutral
Formula: C₁₀H₉F₃O₃

SMILES:

Fc1c(OC)c(F)c(F)cc1C(OCC)=O

InChI:

InChI=1/C10H9F3O3/c1-3-16-10(14)5-4-6(11)8(13)9(15-2)7(5)12/h4H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6536 kcal/mol

Physical Properties
Molecular Weight: 234.173 g/mol	logS: -3.02914	SlogP: 2.2892	Reactive groups: 0

Topological Properties
Globularity: 0.0280837	Sterimol/B1: 2.45205	Sterimol/B2: 2.84047	Sterimol/B3: 3.77329
Sterimol/B4: 4.78082	Sterimol/L: 13.8878

Surface and Volume Properties
Accessible surface: 412.92	Positive charged surface: 255.266	Negative charged surface: 157.654	Volume: 190
Hydrophobic surface: 345.184	Hydrophilic surface: 67.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.