MMsINC Database Search


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

MMsINC code: MMs00606614

Type: Neutral
Formula: C₁₆H₂₂FNO

SMILES:

Fc1ccc(cc1)CNC(=O)CCC1CCCCC1

InChI:

InChI=1/C16H22FNO/c17-15-9-6-14(7-10-15)12-18-16(19)11-8-13-4-2-1-3-5-13/h6-7,9-10,13H,1-5,8,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.093 kcal/mol

Physical Properties
Molecular Weight: 263.356 g/mol	logS: -5.0244	SlogP: 4.0688	Reactive groups: 0

Topological Properties
Globularity: 0.0496165	Sterimol/B1: 2.82046	Sterimol/B2: 2.88923	Sterimol/B3: 4.26847
Sterimol/B4: 5.00536	Sterimol/L: 17.2236

Surface and Volume Properties
Accessible surface: 531.665	Positive charged surface: 364.628	Negative charged surface: 167.037	Volume: 269.5
Hydrophobic surface: 479.504	Hydrophilic surface: 52.161

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