MMsINC Database Search


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

MMsINC code: MMs00109079

Type: Neutral
Formula: C₁₈H₁₈FNO

SMILES:

Fc1ccc(cc1)C(=O)N1CC(CCC1)c1ccccc1

InChI:

InChI=1/C18H18FNO/c19-17-10-8-15(9-11-17)18(21)20-12-4-7-16(13-20)14-5-2-1-3-6-14/h1-3,5-6,8-11,16H,4,7,12-13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1394 kcal/mol

Physical Properties
Molecular Weight: 283.346 g/mol	logS: -3.97631	SlogP: 3.8455	Reactive groups: 0

Topological Properties
Globularity: 0.0749902	Sterimol/B1: 2.72184	Sterimol/B2: 3.72877	Sterimol/B3: 4.15248
Sterimol/B4: 4.21599	Sterimol/L: 16.7784

Surface and Volume Properties
Accessible surface: 517.482	Positive charged surface: 303.918	Negative charged surface: 213.564	Volume: 280.375
Hydrophobic surface: 484.991	Hydrophilic surface: 32.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.