MMsINC Database Search


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

MMsINC code: MMs01511842

Type: Neutral
Formula: C₁₆H₁₁F₄NO

SMILES:

Fc1ccccc1\C=C\C(=O)Nc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C16H11F4NO/c17-14-4-2-1-3-11(14)5-10-15(22)21-13-8-6-12(7-9-13)16(18,19)20/h1-10H,(H,21,22)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1227 kcal/mol

Physical Properties
Molecular Weight: 309.262 g/mol	logS: -5.21222	SlogP: 4.8079	Reactive groups: 0

Topological Properties
Globularity: 0.0113849	Sterimol/B1: 2.47716	Sterimol/B2: 2.64097	Sterimol/B3: 2.92252
Sterimol/B4: 5.39758	Sterimol/L: 17.6017

Surface and Volume Properties
Accessible surface: 517.118	Positive charged surface: 206.959	Negative charged surface: 310.159	Volume: 260.25
Hydrophobic surface: 370.177	Hydrophilic surface: 146.941

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.