MMsINC Database Search


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

MMsINC code: MMs00056498

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4713 kcal/mol

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

Topological Properties
Globularity: 0.063337	Sterimol/B1: 2.48376	Sterimol/B2: 3.61166	Sterimol/B3: 3.64034
Sterimol/B4: 3.96167	Sterimol/L: 15.0051

Surface and Volume Properties
Accessible surface: 449.446	Positive charged surface: 235.261	Negative charged surface: 214.185	Volume: 208.375
Hydrophobic surface: 287.913	Hydrophilic surface: 161.533

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

MMs00056499
APOLLO-ZINC03884236