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MMsINC code: MMs00483350

Type: Neutral
Formula: C₁₃H₁₁F₃N₂O₃

SMILES:

FC(F)(F)C1=CC(Oc2c1ccc(NC(=O)C(N)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)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1345 kcal/mol

Physical Properties
Molecular Weight: 300.236 g/mol	logS: -4.08424	SlogP: 2.2569	Reactive groups: 0

Topological Properties
Globularity: 0.0455496	Sterimol/B1: 1.97111	Sterimol/B2: 4.01151	Sterimol/B3: 4.39411
Sterimol/B4: 5.44284	Sterimol/L: 14.6611

Surface and Volume Properties
Accessible surface: 470.6	Positive charged surface: 228.423	Negative charged surface: 242.177	Volume: 239.375
Hydrophobic surface: 196.734	Hydrophilic surface: 273.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00483351
BACHEM-ZINC02517160