MMsINC Database Search


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

MMsINC code: MMs00051006

Type: Neutral
Formula: C₁₀H₁₀F₃NO₂

SMILES:

FC(F)(F)c1ccccc1CC(N)C(O)=O

InChI:

InChI=1/C10H10F3NO2/c11-10(12,13)7-4-2-1-3-6(7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.134 kcal/mol

Physical Properties
Molecular Weight: 233.189 g/mol	logS: -2.16366	SlogP: 1.97127	Reactive groups: 0

Topological Properties
Globularity: 0.105733	Sterimol/B1: 2.55258	Sterimol/B2: 2.73915	Sterimol/B3: 3.58123
Sterimol/B4: 6.29186	Sterimol/L: 11.4455

Surface and Volume Properties
Accessible surface: 390.485	Positive charged surface: 182.377	Negative charged surface: 208.108	Volume: 188.25
Hydrophobic surface: 161.485	Hydrophilic surface: 229

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.