MMsINC Database Search


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

MMsINC code: MMs02638824

Type: Neutral
Formula: C₁₃H₁₀F₃NO₂

SMILES:

Fc1c(Oc2ccc(cc2)C)c(F)c(F)nc1OC

InChI:

InChI=1/C13H10F3NO2/c1-7-3-5-8(6-4-7)19-11-9(14)12(16)17-13(18-2)10(11)15/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9348 kcal/mol

Physical Properties
Molecular Weight: 269.222 g/mol	logS: -3.94121	SlogP: 3.60822	Reactive groups: 0

Topological Properties
Globularity: 0.0962412	Sterimol/B1: 2.40106	Sterimol/B2: 3.53476	Sterimol/B3: 4.16591
Sterimol/B4: 5.40782	Sterimol/L: 14.2816

Surface and Volume Properties
Accessible surface: 469.088	Positive charged surface: 259.119	Negative charged surface: 209.969	Volume: 223.875
Hydrophobic surface: 427.99	Hydrophilic surface: 41.098

Pharmacophoric Properties
Hydrogen bond donors: 0	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.