MMsINC Database Search


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MMsINC code: MMs01281749

Type: Neutral
Formula: C₁₈H₁₃F₃N₂O₄

SMILES:

FC(F)(F)c1ccc(NC(=O)COC(=O)COc2ccccc2C#N)cc1

InChI:

InChI=1/C18H13F3N2O4/c19-18(20,21)13-5-7-14(8-6-13)23-16(24)10-27-17(25)11-26-15-4-2-1-3-12(15)9-22/h1-8H,10-11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.713 kcal/mol

Physical Properties
Molecular Weight: 378.306 g/mol	logS: -5.24734	SlogP: 3.44928	Reactive groups: 1

Topological Properties
Globularity: 0.0100368	Sterimol/B1: 2.65316	Sterimol/B2: 2.9693	Sterimol/B3: 3.21796
Sterimol/B4: 6.60925	Sterimol/L: 20.4752

Surface and Volume Properties
Accessible surface: 634.942	Positive charged surface: 300.798	Negative charged surface: 334.144	Volume: 314.625
Hydrophobic surface: 364.631	Hydrophilic surface: 270.311

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.