MMsINC Database Search


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

MMsINC code: MMs02913141

Type: Neutral
Formula: C₁₂H₁₄F₃NO

SMILES:

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

InChI:

InChI=1/C12H14F3NO/c1-3-8(2)11(17)16-10-7-5-4-6-9(10)12(13,14)15/h4-8H,3H2,1-2H3,(H,16,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9337 kcal/mol

Physical Properties
Molecular Weight: 245.244 g/mol	logS: -3.56964	SlogP: 4.0015	Reactive groups: 0

Topological Properties
Globularity: 0.0686497	Sterimol/B1: 2.4987	Sterimol/B2: 3.98853	Sterimol/B3: 4.38751
Sterimol/B4: 4.45337	Sterimol/L: 13.3832

Surface and Volume Properties
Accessible surface: 435.222	Positive charged surface: 220.154	Negative charged surface: 215.069	Volume: 217.375
Hydrophobic surface: 281.207	Hydrophilic surface: 154.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.