MMsINC Database Search


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

MMsINC code: MMs00048856

Type: Neutral
Formula: C₈H₇F₂NO

SMILES:

Fc1cc(NC(=O)C)ccc1F

InChI:

InChI=1/C8H7F2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1808 kcal/mol

Physical Properties
Molecular Weight: 171.146 g/mol	logS: -2.18429	SlogP: 1.9232	Reactive groups: 0

Topological Properties
Globularity: 0.0264991	Sterimol/B1: 2.38801	Sterimol/B2: 2.46322	Sterimol/B3: 3.77756
Sterimol/B4: 3.85367	Sterimol/L: 11.3324

Surface and Volume Properties
Accessible surface: 337.285	Positive charged surface: 170.432	Negative charged surface: 166.852	Volume: 145.25
Hydrophobic surface: 284.692	Hydrophilic surface: 52.593

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.