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MMsINC code: MMs03191465

Type: Ionized
Formula: C₁₆H₁₂F₃N₂O₃-

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2ccc(cc2)CC(=O)[O-])ccc1

InChI:

InChI=1/C16H13F3N2O3/c17-16(18,19)11-2-1-3-13(9-11)21-15(24)20-12-6-4-10(5-7-12)8-14(22)23/h1-7,9H,8H2,(H,22,23)(H2,20,21,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8686 kcal/mol

Physical Properties
Molecular Weight: 337.277 g/mol	logS: -4.59992	SlogP: 2.95327	Reactive groups: 0

Topological Properties
Globularity: 0.0124461	Sterimol/B1: 2.55337	Sterimol/B2: 2.66787	Sterimol/B3: 3.70646
Sterimol/B4: 5.87803	Sterimol/L: 18.3883

Surface and Volume Properties
Accessible surface: 554.415	Positive charged surface: 232.182	Negative charged surface: 322.233	Volume: 281.625
Hydrophobic surface: 306.66	Hydrophilic surface: 247.755

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03191464
PUBCHEM-ZINC05041247