MMsINC Database Search


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MMsINC code: MMs00053578

Type: Neutral
Formula: C₁₆H₁₄F₃NO₄

SMILES:

FC(F)(F)c1cc(OCCOC(=O)c2ccc(OC)cc2)ncc1

InChI:

InChI=1/C16H14F3NO4/c1-22-13-4-2-11(3-5-13)15(21)24-9-8-23-14-10-12(6-7-20-14)16(17,18)19/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7623 kcal/mol

Physical Properties
Molecular Weight: 341.285 g/mol	logS: -3.77138	SlogP: 3.6563	Reactive groups: 0

Topological Properties
Globularity: 0.0500808	Sterimol/B1: 2.08844	Sterimol/B2: 3.2083	Sterimol/B3: 4.22985
Sterimol/B4: 7.9269	Sterimol/L: 16.2288

Surface and Volume Properties
Accessible surface: 588.351	Positive charged surface: 349.474	Negative charged surface: 238.877	Volume: 288.625
Hydrophobic surface: 420.833	Hydrophilic surface: 167.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.