MMsINC Database Search


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MMsINC code: MMs01485780

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₄

SMILES:

FC(F)(F)c1ccccc1NC(=O)COc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11F3N2O4/c16-15(17,18)12-3-1-2-4-13(12)19-14(21)9-24-11-7-5-10(6-8-11)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)=105.927 kcal/mol

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

Topological Properties
Globularity: 0.0128057	Sterimol/B1: 2.48483	Sterimol/B2: 3.0846	Sterimol/B3: 3.36461
Sterimol/B4: 5.4551	Sterimol/L: 17.8336

Surface and Volume Properties
Accessible surface: 537.669	Positive charged surface: 210.793	Negative charged surface: 326.876	Volume: 273.375
Hydrophobic surface: 322.267	Hydrophilic surface: 215.402

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.