MMsINC Database Search


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

MMsINC code: MMs01449521

Type: Neutral
Formula: C₁₆H₁₆FNO

SMILES:

Fc1ccc(cc1)C(NC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C16H16FNO/c1-11-3-5-14(6-4-11)16(19)18-12(2)13-7-9-15(17)10-8-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9361 kcal/mol

Physical Properties
Molecular Weight: 257.308 g/mol	logS: -4.39502	SlogP: 3.72062	Reactive groups: 0

Topological Properties
Globularity: 0.0562233	Sterimol/B1: 3.15777	Sterimol/B2: 3.29232	Sterimol/B3: 3.80779
Sterimol/B4: 5.37747	Sterimol/L: 15.2827

Surface and Volume Properties
Accessible surface: 505.345	Positive charged surface: 265.268	Negative charged surface: 240.076	Volume: 255.625
Hydrophobic surface: 451.012	Hydrophilic surface: 54.333

Pharmacophoric Properties
Hydrogen bond donors: 1	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.