MMsINC Database Search


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

MMsINC code: MMs00019566

Type: Neutral
Formula: C₉H₈F₃NO

SMILES:

FC(F)(F)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C9H8F3NO/c1-6(14)13-8-4-2-7(3-5-8)9(10,11)12/h2-5H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6066 kcal/mol

Physical Properties
Molecular Weight: 203.163 g/mol	logS: -2.65088	SlogP: 2.9753	Reactive groups: 0

Topological Properties
Globularity: 0.0319692	Sterimol/B1: 2.27543	Sterimol/B2: 2.80617	Sterimol/B3: 3.49034
Sterimol/B4: 4.03075	Sterimol/L: 12.0231

Surface and Volume Properties
Accessible surface: 371.149	Positive charged surface: 162.13	Negative charged surface: 209.02	Volume: 165
Hydrophobic surface: 216.552	Hydrophilic surface: 154.597

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.