MMsINC Database Search


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

MMsINC code: MMs00584297

Type: Neutral
Formula: C₁₀H₁₀F₃NO

SMILES:

FC(F)(F)C(=O)Nc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2024 kcal/mol

Physical Properties
Molecular Weight: 217.19 g/mol	logS: -3.6178	SlogP: 3.22414	Reactive groups: 0

Topological Properties
Globularity: 0.0349053	Sterimol/B1: 2.62141	Sterimol/B2: 2.80664	Sterimol/B3: 3.06387
Sterimol/B4: 5.1598	Sterimol/L: 12.1917

Surface and Volume Properties
Accessible surface: 397.681	Positive charged surface: 175.229	Negative charged surface: 222.452	Volume: 183.75
Hydrophobic surface: 241.075	Hydrophilic surface: 156.606

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.