MMsINC Database Search


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

MMsINC code: MMs03640049

Type: Neutral
Formula: C₁₀H₈F₃N₂O₂+

SMILES:

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

InChI:

InChI=1/C10H7F3N2O2/c11-10(12,13)9-14-6-3-1-2-4-7(6)15(9)5-8(16)17/h1-4H,5H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7129 kcal/mol

Physical Properties
Molecular Weight: 245.18 g/mol	logS: -2.55841	SlogP: 2.1367	Reactive groups: 0

Topological Properties
Globularity: 0.0918687	Sterimol/B1: 3.06647	Sterimol/B2: 3.2082	Sterimol/B3: 3.93705
Sterimol/B4: 5.15212	Sterimol/L: 11.0004

Surface and Volume Properties
Accessible surface: 400.199	Positive charged surface: 191.635	Negative charged surface: 208.564	Volume: 190
Hydrophobic surface: 170.252	Hydrophilic surface: 229.947

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