MMsINC Database Search


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MMsINC code: MMs03246661

Type: Neutral
Formula: C₁₀H₉F₃O₃

SMILES:

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

InChI:

InChI=1/C10H9F3O3/c1-16-8(14)9(15,10(11,12)13)7-5-3-2-4-6-7/h2-6,15H,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2117 kcal/mol

Physical Properties
Molecular Weight: 234.173 g/mol	logS: -2.64706	SlogP: 2.3409	Reactive groups: 1

Topological Properties
Globularity: 0.235336	Sterimol/B1: 2.55864	Sterimol/B2: 2.71596	Sterimol/B3: 4.66204
Sterimol/B4: 4.7617	Sterimol/L: 12.0315

Surface and Volume Properties
Accessible surface: 393.468	Positive charged surface: 200.166	Negative charged surface: 193.303	Volume: 187.75
Hydrophobic surface: 253.08	Hydrophilic surface: 140.388

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.