MMsINC Database Search


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MMsINC code: MMs01758719

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O₃

SMILES:

FC(F)(F)c1cc(Nc2c3cc(OC)ccc3ncc2C(OCC)=O)ccc1

InChI:

InChI=1/C20H17F3N2O3/c1-3-28-19(26)16-11-24-17-8-7-14(27-2)10-15(17)18(16)25-13-6-4-5-12(9-13)20(21,22)23/h4-11H,3H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.98 kcal/mol

Physical Properties
Molecular Weight: 390.361 g/mol	logS: -5.40961	SlogP: 5.494	Reactive groups: 0

Topological Properties
Globularity: 0.0915753	Sterimol/B1: 3.01317	Sterimol/B2: 3.33881	Sterimol/B3: 4.54052
Sterimol/B4: 10.2988	Sterimol/L: 16.6913

Surface and Volume Properties
Accessible surface: 628.237	Positive charged surface: 377.482	Negative charged surface: 247.789	Volume: 338.5
Hydrophobic surface: 433.99	Hydrophilic surface: 194.247

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.