MMsINC Database Search


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

MMsINC code: MMs00103461

Type: Neutral
Formula: C₁₆H₁₆FNO₂

SMILES:

Fc1cc(C)c(NCc2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C16H16FNO2/c1-11-8-13(17)3-4-14(11)18-10-12-2-5-15-16(9-12)20-7-6-19-15/h2-5,8-9,18H,6-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8306 kcal/mol

Physical Properties
Molecular Weight: 273.307 g/mol	logS: -3.65429	SlogP: 3.78382	Reactive groups: 0

Topological Properties
Globularity: 0.0756963	Sterimol/B1: 2.31996	Sterimol/B2: 3.66772	Sterimol/B3: 4.1102
Sterimol/B4: 6.09833	Sterimol/L: 16.459

Surface and Volume Properties
Accessible surface: 514.01	Positive charged surface: 331.314	Negative charged surface: 182.696	Volume: 260.875
Hydrophobic surface: 483.971	Hydrophilic surface: 30.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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.