MMsINC Database Search


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

MMsINC code: MMs01363454

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2ccc(cc2)C(OC)=O)ccc1

InChI:

InChI=1/C16H13F3N2O3/c1-24-14(22)10-5-7-12(8-6-10)20-15(23)21-13-4-2-3-11(9-13)16(17,18)19/h2-9H,1H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7543 kcal/mol

Physical Properties
Molecular Weight: 338.285 g/mol	logS: -4.69033	SlogP: 4.4475	Reactive groups: 0

Topological Properties
Globularity: 0.0320124	Sterimol/B1: 3.24628	Sterimol/B2: 3.46486	Sterimol/B3: 3.75929
Sterimol/B4: 4.57814	Sterimol/L: 19.2217

Surface and Volume Properties
Accessible surface: 561.279	Positive charged surface: 298.275	Negative charged surface: 263.004	Volume: 285.375
Hydrophobic surface: 356.672	Hydrophilic surface: 204.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.