MMsINC Database Search


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

MMsINC code: MMs02146485

Type: Neutral
Formula: C₁₂H₁₂F₂N₂O₃

SMILES:

Fc1cc(F)ccc1C(=O)NC(=O)N1CCOCC1

InChI:

InChI=1/C12H12F2N2O3/c13-8-1-2-9(10(14)7-8)11(17)15-12(18)16-3-5-19-6-4-16/h1-2,7H,3-6H2,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5448 kcal/mol

Physical Properties
Molecular Weight: 270.235 g/mol	logS: -2.53499	SlogP: 1.1468	Reactive groups: 0

Topological Properties
Globularity: 0.0334157	Sterimol/B1: 2.73763	Sterimol/B2: 2.98528	Sterimol/B3: 3.19646
Sterimol/B4: 5.6613	Sterimol/L: 14.5894

Surface and Volume Properties
Accessible surface: 452.541	Positive charged surface: 282.792	Negative charged surface: 169.749	Volume: 225.875
Hydrophobic surface: 372.371	Hydrophilic surface: 80.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.