MMsINC Database Search


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

MMsINC code: MMs00678526

Type: Neutral
Formula: C₂₀H₁₆F₃NO₄

SMILES:

FC(F)(F)c1cc(N2C(C(C(=O)C)C(=O)C2=O)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C20H16F3NO4/c1-11(25)16-17(12-6-8-15(28-2)9-7-12)24(19(27)18(16)26)14-5-3-4-13(10-14)20(21,22)23/h3-10,16-17H,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2469 kcal/mol

Physical Properties
Molecular Weight: 391.345 g/mol	logS: -4.93119	SlogP: 3.9832	Reactive groups: 0

Topological Properties
Globularity: 0.291089	Sterimol/B1: 3.78259	Sterimol/B2: 5.05589	Sterimol/B3: 5.1456
Sterimol/B4: 7.38404	Sterimol/L: 13.6588

Surface and Volume Properties
Accessible surface: 585.617	Positive charged surface: 288.21	Negative charged surface: 297.407	Volume: 332.375
Hydrophobic surface: 378.955	Hydrophilic surface: 206.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00678528
CHEMBRIDGE-ZINC01167995