MMsINC Database Search


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MMsINC code: MMs00803691

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₅

SMILES:

FC(F)(F)c1cc(NC(=O)COc2ccccc2[N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C16H13F3N2O5/c1-25-13-7-6-10(16(17,18)19)8-11(13)20-15(22)9-26-14-5-3-2-4-12(14)21(23)24/h2-8H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.203 kcal/mol

Physical Properties
Molecular Weight: 370.283 g/mol	logS: -5.32885	SlogP: 3.9512	Reactive groups: 0

Topological Properties
Globularity: 0.020374	Sterimol/B1: 2.41294	Sterimol/B2: 2.5376	Sterimol/B3: 3.69119
Sterimol/B4: 8.49206	Sterimol/L: 16.1892

Surface and Volume Properties
Accessible surface: 580.104	Positive charged surface: 287.495	Negative charged surface: 292.608	Volume: 295.75
Hydrophobic surface: 356.984	Hydrophilic surface: 223.12

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.