MMsINC Database Search


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

MMsINC code: MMs03366434

Type: Neutral
Formula: C₁₄H₁₆F₃N₂O₂+

SMILES:

FC(F)(F)c1[n+](c2c([nH]1)cccc2)CC(OCCCC)=O

InChI:

InChI=1/C14H15F3N2O2/c1-2-3-8-21-12(20)9-19-11-7-5-4-6-10(11)18-13(19)14(15,16)17/h4-7H,2-3,8-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3986 kcal/mol

Physical Properties
Molecular Weight: 301.288 g/mol	logS: -4.01494	SlogP: 3.3954	Reactive groups: 1

Topological Properties
Globularity: 0.0507611	Sterimol/B1: 2.894	Sterimol/B2: 3.53715	Sterimol/B3: 4.68303
Sterimol/B4: 6.01958	Sterimol/L: 16.0276

Surface and Volume Properties
Accessible surface: 524.98	Positive charged surface: 310.72	Negative charged surface: 214.259	Volume: 261.375
Hydrophobic surface: 333.449	Hydrophilic surface: 191.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.