MMsINC Database Search


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

MMsINC code: MMs02789714

Type: Neutral
Formula: C₁₆H₁₀F₆N₂O₄

SMILES:

FC(F)(F)c1cc(cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1)C(F)(F)F

InChI:

InChI=1/C16H10F6N2O4/c17-15(18,19)9-5-10(16(20,21)22)7-11(6-9)23-14(25)8-28-13-3-1-12(2-4-13)24(26)27/h1-7H,8H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.286 kcal/mol

Physical Properties
Molecular Weight: 408.254 g/mol	logS: -6.33502	SlogP: 5.2729	Reactive groups: 0

Topological Properties
Globularity: 0.0182835	Sterimol/B1: 2.3068	Sterimol/B2: 3.40519	Sterimol/B3: 3.84623
Sterimol/B4: 5.73413	Sterimol/L: 18.5194

Surface and Volume Properties
Accessible surface: 595.619	Positive charged surface: 188.969	Negative charged surface: 406.65	Volume: 297.5
Hydrophobic surface: 253.012	Hydrophilic surface: 342.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.