MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00537302

Type: Neutral
Formula: C₇H₆F₇NO₃

SMILES:

FC(F)(C(F)(F)C(F)(F)F)C(=O)NC(C(O)=O)C

InChI:

InChI=1/C7H6F7NO3/c1-2(3(16)17)15-4(18)5(8,9)6(10,11)7(12,13)14/h2H,1H3,(H,15,18)(H,16,17)/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1821 kcal/mol

Physical Properties
Molecular Weight: 285.115 g/mol	logS: -2.57583	SlogP: 2.6683	Reactive groups: 1

Topological Properties
Globularity: 0.0744006	Sterimol/B1: 2.2105	Sterimol/B2: 2.58999	Sterimol/B3: 3.57816
Sterimol/B4: 5.09953	Sterimol/L: 13.0606

Surface and Volume Properties
Accessible surface: 401.188	Positive charged surface: 127.852	Negative charged surface: 273.336	Volume: 176.875
Hydrophobic surface: 61.2689	Hydrophilic surface: 339.9191

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00537303
CHEMBLOCK-ZINC03159388