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MMsINC code: MMs00483351

Type: Ionized
Formula: C₁₃H₁₂F₃N₂O₃+

SMILES:

FC(F)(F)C1=CC(Oc2c1ccc(NC(=O)C([NH3+])C)c2)=O

InChI:

InChI=1/C13H11F3N2O3/c1-6(17)12(20)18-7-2-3-8-9(13(14,15)16)5-11(19)21-10(8)4-7/h2-6H,17H2,1H3,(H,18,20)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1545 kcal/mol

Physical Properties
Molecular Weight: 301.244 g/mol	logS: -4.05985	SlogP: 1.5401	Reactive groups: 0

Topological Properties
Globularity: 0.0304117	Sterimol/B1: 2.33061	Sterimol/B2: 3.20671	Sterimol/B3: 3.85873
Sterimol/B4: 6.14043	Sterimol/L: 14.9588

Surface and Volume Properties
Accessible surface: 484.918	Positive charged surface: 249.206	Negative charged surface: 235.712	Volume: 244.125
Hydrophobic surface: 203.94	Hydrophilic surface: 280.978

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

MMs00483350
BACHEM-ZINC02517160