MMsINC Database Search


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MMsINC code: MMs00739558

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4689 kcal/mol

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

Topological Properties
Globularity: 0.127963	Sterimol/B1: 2.61482	Sterimol/B2: 3.47425	Sterimol/B3: 4.10396
Sterimol/B4: 6.02918	Sterimol/L: 14.706

Surface and Volume Properties
Accessible surface: 471.795	Positive charged surface: 253.64	Negative charged surface: 218.155	Volume: 240.625
Hydrophobic surface: 292.607	Hydrophilic surface: 179.188

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.