MMsINC Database Search


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

MMsINC code: MMs02645974

Type: Neutral
Formula: C₁₇H₁₆FNO

SMILES:

Fc1ccc(cc1)\C=C\C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H16FNO/c1-13(15-5-3-2-4-6-15)19-17(20)12-9-14-7-10-16(18)11-8-14/h2-13H,1H3,(H,19,20)/b12-9+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.881 kcal/mol

Physical Properties
Molecular Weight: 269.319 g/mol	logS: -4.42692	SlogP: 3.8118	Reactive groups: 0

Topological Properties
Globularity: 0.0427443	Sterimol/B1: 2.19768	Sterimol/B2: 2.29581	Sterimol/B3: 4.84536
Sterimol/B4: 6.28743	Sterimol/L: 16.6707

Surface and Volume Properties
Accessible surface: 533.929	Positive charged surface: 273.389	Negative charged surface: 260.54	Volume: 269.125
Hydrophobic surface: 474.428	Hydrophilic surface: 59.501

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.