MMsINC Database Search


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MMsINC code: MMs02808399

Type: Neutral
Formula: C₁₃H₁₅F₃O₃

SMILES:

FC(F)(F)c1cc(OC(C(OCC)=O)(C)C)ccc1

InChI:

InChI=1/C13H15F3O3/c1-4-18-11(17)12(2,3)19-10-7-5-6-9(8-10)13(14,15)16/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.556 kcal/mol

Physical Properties
Molecular Weight: 276.254 g/mol	logS: -3.88161	SlogP: 3.7374	Reactive groups: 0

Topological Properties
Globularity: 0.100142	Sterimol/B1: 2.43998	Sterimol/B2: 3.29624	Sterimol/B3: 3.70952
Sterimol/B4: 6.53896	Sterimol/L: 14.0278

Surface and Volume Properties
Accessible surface: 481.889	Positive charged surface: 253.055	Negative charged surface: 228.835	Volume: 238.875
Hydrophobic surface: 295.572	Hydrophilic surface: 186.317

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.