MMsINC Database Search


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

MMsINC code: MMs01829599

Type: Neutral
Formula: C₁₃H₁₁F₆NO₃

SMILES:

FC(F)(F)C(C(=O)Nc1ccc(cc1)C(OCC)=O)C(F)(F)F

InChI:

InChI=1/C13H11F6NO3/c1-2-23-11(22)7-3-5-8(6-4-7)20-10(21)9(12(14,15)16)13(17,18)19/h3-6,9H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9908 kcal/mol

Physical Properties
Molecular Weight: 343.223 g/mol	logS: -4.21837	SlogP: 4.3824	Reactive groups: 1

Topological Properties
Globularity: 0.0335348	Sterimol/B1: 3.05476	Sterimol/B2: 3.359	Sterimol/B3: 3.66305
Sterimol/B4: 4.59008	Sterimol/L: 17.2801

Surface and Volume Properties
Accessible surface: 517.715	Positive charged surface: 225.337	Negative charged surface: 292.378	Volume: 254.75
Hydrophobic surface: 257.277	Hydrophilic surface: 260.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.