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MMsINC code: MMs01936835

Type: Ionized
Formula: C₁₆H₁₂F₃N₂O₄-

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NC(CC(=O)[O-])c2ccccc2)cc1

InChI:

InChI=1/C16H13F3N2O4/c17-16(18,19)11-6-7-12(14(8-11)21(24)25)20-13(9-15(22)23)10-4-2-1-3-5-10/h1-8,13,20H,9H2,(H,22,23)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5556 kcal/mol

Physical Properties
Molecular Weight: 353.276 g/mol	logS: -4.93423	SlogP: 3.3138	Reactive groups: 0

Topological Properties
Globularity: 0.192053	Sterimol/B1: 2.31977	Sterimol/B2: 3.45197	Sterimol/B3: 5.40502
Sterimol/B4: 8.46845	Sterimol/L: 12.9747

Surface and Volume Properties
Accessible surface: 542.9	Positive charged surface: 192.235	Negative charged surface: 350.664	Volume: 288.125
Hydrophobic surface: 280	Hydrophilic surface: 262.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01936834
IBS-ZINC05279775