MMsINC Database Search


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MMsINC code: MMs02765701

Type: Ionized
Formula: C₁₃H₁₁F₆N₂O₃-

SMILES:

FC(F)(F)C(NC(=O)Nc1ccccc1C(=O)[O-])(CC)C(F)(F)F

InChI:

InChI=1/C13H12F6N2O3/c1-2-11(12(14,15)16,13(17,18)19)21-10(24)20-8-6-4-3-5-7(8)9(22)23/h3-6H,2H2,1H3,(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)=18.0703 kcal/mol

Physical Properties
Molecular Weight: 357.23 g/mol	logS: -4.353	SlogP: 3.2848	Reactive groups: 0

Topological Properties
Globularity: 0.12357	Sterimol/B1: 2.25028	Sterimol/B2: 4.04823	Sterimol/B3: 5.33275
Sterimol/B4: 6.47241	Sterimol/L: 13.9908

Surface and Volume Properties
Accessible surface: 503.047	Positive charged surface: 187.554	Negative charged surface: 315.493	Volume: 262.25
Hydrophobic surface: 229.831	Hydrophilic surface: 273.216

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

search links for this molecule:

Parent related molecule:

MMs02765700
PUBCHEM-ZINC01079203