MMsINC Database Search


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MMsINC code: MMs00739559

Type: Neutral
Formula: C₁₃H₁₄F₄O₃

SMILES:

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

InChI:

InChI=1/C13H14F4O3/c1-2-20-10(18)8-12(19,13(16,17)11(14)15)9-6-4-3-5-7-9/h3-7,11,19H,2,8H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8128 kcal/mol

Physical Properties
Molecular Weight: 294.244 g/mol	logS: -3.00465	SlogP: 3.8791	Reactive groups: 1

Topological Properties
Globularity: 0.116932	Sterimol/B1: 2.76307	Sterimol/B2: 3.42488	Sterimol/B3: 3.73726
Sterimol/B4: 6.03615	Sterimol/L: 14.6981

Surface and Volume Properties
Accessible surface: 473.673	Positive charged surface: 262.094	Negative charged surface: 211.579	Volume: 240.125
Hydrophobic surface: 305.134	Hydrophilic surface: 168.539

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.