MMsINC Database Search


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

MMsINC code: MMs03007081

Type: Neutral
Formula: C₁₁H₁₂F₃NO

SMILES:

FC(F)(F)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C11H12F3NO/c1-7(2)8-3-5-9(6-4-8)15-10(16)11(12,13)14/h3-7H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.906 kcal/mol

Physical Properties
Molecular Weight: 231.217 g/mol	logS: -4.17432	SlogP: 3.7307	Reactive groups: 0

Topological Properties
Globularity: 0.0772949	Sterimol/B1: 2.46244	Sterimol/B2: 3.56545	Sterimol/B3: 4.01675
Sterimol/B4: 4.71412	Sterimol/L: 13.3968

Surface and Volume Properties
Accessible surface: 425.868	Positive charged surface: 203.849	Negative charged surface: 222.019	Volume: 199.5
Hydrophobic surface: 231.318	Hydrophilic surface: 194.55

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.