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MMsINC code: MMs00452037

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)NC(Cc2ccccc2)C(O)=O)ccc1

InChI:

InChI=1/C17H15F3N2O3/c18-17(19,20)12-7-4-8-13(10-12)21-16(25)22-14(15(23)24)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H,23,24)(H2,21,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4879 kcal/mol

Physical Properties
Molecular Weight: 352.312 g/mol	logS: -4.30995	SlogP: 3.83427	Reactive groups: 0

Topological Properties
Globularity: 0.0907757	Sterimol/B1: 2.52539	Sterimol/B2: 3.31374	Sterimol/B3: 4.03948
Sterimol/B4: 9.26875	Sterimol/L: 14.253

Surface and Volume Properties
Accessible surface: 578.507	Positive charged surface: 268.906	Negative charged surface: 309.601	Volume: 301.125
Hydrophobic surface: 345.508	Hydrophilic surface: 232.999

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00452038
AURORAFEINCHEMIE-ZINC02199262