MMsINC Database Search


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

MMsINC code: MMs01466724

Type: Neutral
Formula: C₂₀H₁₆FNO₂

SMILES:

Fc1ccccc1COC(=O)c1c2CCCc2nc2c1cccc2

InChI:

InChI=1/C20H16FNO2/c21-16-9-3-1-6-13(16)12-24-20(23)19-14-7-2-4-10-17(14)22-18-11-5-8-15(18)19/h1-4,6-7,9-10H,5,8,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1207 kcal/mol

Physical Properties
Molecular Weight: 321.351 g/mol	logS: -4.99162	SlogP: 4.48594	Reactive groups: 0

Topological Properties
Globularity: 0.122433	Sterimol/B1: 2.54585	Sterimol/B2: 5.80002	Sterimol/B3: 6.15615
Sterimol/B4: 6.19637	Sterimol/L: 14.7059

Surface and Volume Properties
Accessible surface: 566.532	Positive charged surface: 315.797	Negative charged surface: 246.215	Volume: 303.375
Hydrophobic surface: 519.1	Hydrophilic surface: 47.432

Pharmacophoric Properties
Hydrogen bond donors: 0	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.