MMsINC Database Search


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

MMsINC code: MMs02994237

Type: Neutral
Formula: C₁₀H₁₀F₃NO

SMILES:

FC(F)(F)c1ccccc1NC(=O)CC

InChI:

InChI=1/C10H10F3NO/c1-2-9(15)14-8-6-4-3-5-7(8)10(11,12)13/h3-6H,2H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6021 kcal/mol

Physical Properties
Molecular Weight: 217.19 g/mol	logS: -2.85265	SlogP: 3.3654	Reactive groups: 0

Topological Properties
Globularity: 0.0390681	Sterimol/B1: 2.54834	Sterimol/B2: 2.99775	Sterimol/B3: 4.24535
Sterimol/B4: 4.60492	Sterimol/L: 12.1699

Surface and Volume Properties
Accessible surface: 396.14	Positive charged surface: 189.954	Negative charged surface: 206.186	Volume: 182.75
Hydrophobic surface: 252.369	Hydrophilic surface: 143.771

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.