MMsINC Database Search


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MMsINC code: MMs01474454

Type: Neutral
Formula: C₁₅H₁₃F₃N₂O₄

SMILES:

FC(F)(F)CNC(=O)COC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C15H13F3N2O4/c1-9-12(13(20-24-9)10-5-3-2-4-6-10)14(22)23-7-11(21)19-8-15(16,17)18/h2-6H,7-8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9385 kcal/mol

Physical Properties
Molecular Weight: 342.273 g/mol	logS: -4.37709	SlogP: 2.90522	Reactive groups: 0

Topological Properties
Globularity: 0.0454482	Sterimol/B1: 2.30053	Sterimol/B2: 3.08007	Sterimol/B3: 3.80263
Sterimol/B4: 10.1904	Sterimol/L: 15.7199

Surface and Volume Properties
Accessible surface: 566.705	Positive charged surface: 252.587	Negative charged surface: 314.118	Volume: 282.625
Hydrophobic surface: 350.536	Hydrophilic surface: 216.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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.