MMsINC Database Search


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MMsINC code: MMs00311810

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₃

SMILES:

FC(F)(F)c1nc2c(n1CC(O)COc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C18H17F3N2O3/c1-25-13-6-8-14(9-7-13)26-11-12(24)10-23-16-5-3-2-4-15(16)22-17(23)18(19,20)21/h2-9,12,24H,10-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1158 kcal/mol

Physical Properties
Molecular Weight: 366.339 g/mol	logS: -4.27952	SlogP: 4.0815	Reactive groups: 0

Topological Properties
Globularity: 0.0598122	Sterimol/B1: 2.09433	Sterimol/B2: 4.89877	Sterimol/B3: 5.52968
Sterimol/B4: 5.87114	Sterimol/L: 18.5698

Surface and Volume Properties
Accessible surface: 593.27	Positive charged surface: 331.822	Negative charged surface: 261.448	Volume: 315.25
Hydrophobic surface: 441.502	Hydrophilic surface: 151.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.