MMsINC Database Search


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

MMsINC code: MMs02870967

Type: Neutral
Formula: C₁₆H₁₆FNO

SMILES:

Fc1cc(ccc1)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C16H16FNO/c17-15-10-4-9-14(12-15)16(19)18-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8378 kcal/mol

Physical Properties
Molecular Weight: 257.308 g/mol	logS: -3.85713	SlogP: 3.18827	Reactive groups: 0

Topological Properties
Globularity: 0.0464507	Sterimol/B1: 3.52672	Sterimol/B2: 3.61714	Sterimol/B3: 3.61882
Sterimol/B4: 5.27419	Sterimol/L: 16.8022

Surface and Volume Properties
Accessible surface: 515.558	Positive charged surface: 286.77	Negative charged surface: 228.788	Volume: 258.875
Hydrophobic surface: 472.145	Hydrophilic surface: 43.413

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.