MMsINC Database Search


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

MMsINC code: MMs02130308

Type: Neutral
Formula: C₁₂H₁₃FN₂O₂

SMILES:

Fc1ccccc1C(=O)NC(=O)NCC1CC1

InChI:

InChI=1/C12H13FN2O2/c13-10-4-2-1-3-9(10)11(16)15-12(17)14-7-8-5-6-8/h1-4,8H,5-7H2,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.832 kcal/mol

Physical Properties
Molecular Weight: 236.246 g/mol	logS: -2.68323	SlogP: 1.6751	Reactive groups: 0

Topological Properties
Globularity: 0.0185038	Sterimol/B1: 2.48507	Sterimol/B2: 2.55863	Sterimol/B3: 3.27376
Sterimol/B4: 5.60267	Sterimol/L: 15.7373

Surface and Volume Properties
Accessible surface: 461.842	Positive charged surface: 269.799	Negative charged surface: 192.043	Volume: 220.75
Hydrophobic surface: 324.445	Hydrophilic surface: 137.397

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.