MMsINC Database Search


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

MMsINC code: MMs02688101

Type: Neutral
Formula: C₁₃H₁₀F₃NO₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)c1ccoc1C

InChI:

InChI=1/C13H10F3NO2/c1-8-9(6-7-19-8)12(18)17-11-5-3-2-4-10(11)13(14,15)16/h2-7H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8728 kcal/mol

Physical Properties
Molecular Weight: 269.222 g/mol	logS: -4.32346	SlogP: 4.17062	Reactive groups: 0

Topological Properties
Globularity: 0.0345994	Sterimol/B1: 2.56112	Sterimol/B2: 2.7185	Sterimol/B3: 3.04032
Sterimol/B4: 6.1115	Sterimol/L: 12.6373

Surface and Volume Properties
Accessible surface: 451.901	Positive charged surface: 181.165	Negative charged surface: 270.737	Volume: 223.25
Hydrophobic surface: 325.781	Hydrophilic surface: 126.12

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.