MMsINC Database Search


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MMsINC code: MMs00589006

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.702 kcal/mol

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

Topological Properties
Globularity: 0.020191	Sterimol/B1: 2.88458	Sterimol/B2: 3.41734	Sterimol/B3: 3.44034
Sterimol/B4: 5.7749	Sterimol/L: 17.2884

Surface and Volume Properties
Accessible surface: 546.208	Positive charged surface: 228.953	Negative charged surface: 317.255	Volume: 271.25
Hydrophobic surface: 322.829	Hydrophilic surface: 223.379

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