MMsINC Database Search


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

MMsINC code: MMs03418218

Type: Neutral
Formula: C₁₃H₉ClF₃NO₃

SMILES:

Clc1cc2c(NC(OC2(OCC#CC)C(F)(F)F)=O)cc1

InChI:

InChI=1/C13H9ClF3NO3/c1-2-3-6-20-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)21-12/h4-5,7H,6H2,1H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1071 kcal/mol

Physical Properties
Molecular Weight: 319.666 g/mol	logS: -5.05112	SlogP: 4.38851	Reactive groups: 0

Topological Properties
Globularity: 0.143332	Sterimol/B1: 2.87993	Sterimol/B2: 4.60815	Sterimol/B3: 5.20028
Sterimol/B4: 5.7663	Sterimol/L: 12.9569

Surface and Volume Properties
Accessible surface: 496.15	Positive charged surface: 185.203	Negative charged surface: 310.947	Volume: 247.625
Hydrophobic surface: 277.62	Hydrophilic surface: 218.53

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