MMsINC Database Search


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

MMsINC code: MMs02427398

Type: Neutral
Formula: C₁₅H₁₅F₆NO

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1cc2CCCN3CCCc(c1)c23

InChI:

InChI=1/C15H15F6NO/c16-14(17,18)13(23,15(19,20)21)11-7-9-3-1-5-22-6-2-4-10(8-11)12(9)22/h7-8,23H,1-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.01 kcal/mol

Physical Properties
Molecular Weight: 339.279 g/mol	logS: -4.02057	SlogP: 4.84884	Reactive groups: 0

Topological Properties
Globularity: 0.115903	Sterimol/B1: 3.23232	Sterimol/B2: 3.73878	Sterimol/B3: 4.0219
Sterimol/B4: 6.35754	Sterimol/L: 12.4281

Surface and Volume Properties
Accessible surface: 483.249	Positive charged surface: 261.659	Negative charged surface: 221.59	Volume: 260.625
Hydrophobic surface: 270.726	Hydrophilic surface: 212.523

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.