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MMsINC code: MMs01623947

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₄

SMILES:

FC(F)(F)c1cc(NC(=O)COc2ccccc2)ccc1[N+](=O)[O-]

InChI:

InChI=1/C15H11F3N2O4/c16-15(17,18)12-8-10(6-7-13(12)20(22)23)19-14(21)9-24-11-4-2-1-3-5-11/h1-8H,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.131 kcal/mol

Physical Properties
Molecular Weight: 340.257 g/mol	logS: -5.27847	SlogP: 3.9426	Reactive groups: 0

Topological Properties
Globularity: 0.0163448	Sterimol/B1: 2.9074	Sterimol/B2: 3.09838	Sterimol/B3: 4.0516
Sterimol/B4: 4.47863	Sterimol/L: 17.8973

Surface and Volume Properties
Accessible surface: 539.914	Positive charged surface: 227.572	Negative charged surface: 312.341	Volume: 271.625
Hydrophobic surface: 326.785	Hydrophilic surface: 213.129

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.