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MMsINC code: MMs01830973

Type: Ionized
Formula: C₁₈H₁₂F₃N₂O₃-

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)Nc1c2cc(ccc2[nH]c1C(=O)[O-])C

InChI:

InChI=1/C18H13F3N2O3/c1-9-5-6-13-12(7-9)14(15(22-13)17(25)26)23-16(24)10-3-2-4-11(8-10)18(19,20)21/h2-8,22H,1H3,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5057 kcal/mol

Physical Properties
Molecular Weight: 361.299 g/mol	logS: -5.55801	SlogP: 3.42242	Reactive groups: 0

Topological Properties
Globularity: 0.014892	Sterimol/B1: 1.969	Sterimol/B2: 2.43522	Sterimol/B3: 3.48472
Sterimol/B4: 9.78053	Sterimol/L: 15.5734

Surface and Volume Properties
Accessible surface: 558.32	Positive charged surface: 234.221	Negative charged surface: 318.966	Volume: 299.625
Hydrophobic surface: 323.061	Hydrophilic surface: 235.259

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:

MMs01830972
IBS-ZINC02317392