MMsINC Database Search


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

MMsINC code: MMs00268298

Type: Neutral
Formula: C₂₃H₁₈F₃NO₂

SMILES:

FC(F)(F)C(O)(CC(=O)c1ccccc1)c1cc2c3c(n(c2cc1)C)cccc3

InChI:

InChI=1/C23H18F3NO2/c1-27-19-10-6-5-9-17(19)18-13-16(11-12-20(18)27)22(29,23(24,25)26)14-21(28)15-7-3-2-4-8-15/h2-13,29H,14H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.892 kcal/mol

Physical Properties
Molecular Weight: 397.396 g/mol	logS: -6.25065	SlogP: 6.445	Reactive groups: 0

Topological Properties
Globularity: 0.116722	Sterimol/B1: 2.3311	Sterimol/B2: 2.39027	Sterimol/B3: 5.40212
Sterimol/B4: 8.51743	Sterimol/L: 16.9536

Surface and Volume Properties
Accessible surface: 610.859	Positive charged surface: 303.486	Negative charged surface: 296.789	Volume: 353.5
Hydrophobic surface: 484.721	Hydrophilic surface: 126.138

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.