MMsINC Database Search


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MMsINC code: MMs02156505

Type: Neutral
Formula: C₁₉H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1ccc(Oc2ccc(OC(=O)Nc3ccccc3)cc2)nc1

InChI:

InChI=1/C19H13F3N2O3/c20-19(21,22)13-6-11-17(23-12-13)26-15-7-9-16(10-8-15)27-18(25)24-14-4-2-1-3-5-14/h1-12H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0859 kcal/mol

Physical Properties
Molecular Weight: 374.318 g/mol	logS: -5.2885	SlogP: 5.8151	Reactive groups: 0

Topological Properties
Globularity: 0.0434794	Sterimol/B1: 3.15163	Sterimol/B2: 3.69263	Sterimol/B3: 4.64765
Sterimol/B4: 4.66352	Sterimol/L: 20.1849

Surface and Volume Properties
Accessible surface: 624.004	Positive charged surface: 309.208	Negative charged surface: 314.797	Volume: 317.375
Hydrophobic surface: 454.668	Hydrophilic surface: 169.336

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.