MMsINC Database Search


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MMsINC code: MMs00560641

Type: Neutral
Formula: C₁₁H₁₁F₃O₄

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1ccc(O)cc1C

InChI:

InChI=1/C11H11F3O4/c1-6-5-7(15)3-4-8(6)10(17,9(16)18-2)11(12,13)14/h3-5,15,17H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7344 kcal/mol

Physical Properties
Molecular Weight: 264.199 g/mol	logS: -2.75903	SlogP: 2.35492	Reactive groups: 1

Topological Properties
Globularity: 0.158661	Sterimol/B1: 2.46522	Sterimol/B2: 2.87882	Sterimol/B3: 4.19281
Sterimol/B4: 6.42351	Sterimol/L: 12.6275

Surface and Volume Properties
Accessible surface: 414.918	Positive charged surface: 214.978	Negative charged surface: 199.94	Volume: 205.875
Hydrophobic surface: 231.85	Hydrophilic surface: 183.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.