MMsINC Database Search


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

MMsINC code: MMs00056496

Type: Neutral
Formula: C₁₁H₁₄F₃NO

SMILES:

FC(F)(F)C(O)CNCCc1ccccc1

InChI:

InChI=1/C11H14F3NO/c12-11(13,14)10(16)8-15-7-6-9-4-2-1-3-5-9/h1-5,10,15-16H,6-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5393 kcal/mol

Physical Properties
Molecular Weight: 233.233 g/mol	logS: -2.0673	SlogP: 2.16177	Reactive groups: 0

Topological Properties
Globularity: 0.0628548	Sterimol/B1: 2.51991	Sterimol/B2: 3.56972	Sterimol/B3: 3.71753
Sterimol/B4: 4.05086	Sterimol/L: 15.0068

Surface and Volume Properties
Accessible surface: 447.408	Positive charged surface: 234.266	Negative charged surface: 213.143	Volume: 208
Hydrophobic surface: 292.028	Hydrophilic surface: 155.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00056497
APOLLO-ZINC03884235