MMsINC Database Search


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

MMsINC code: MMs00005379

Type: Neutral
Formula: C₈H₈F₄N+

SMILES:

Fc1ccc(cc1C(F)(F)F)C[NH3+]

InChI:

InChI=1/C8H7F4N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H,4,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.891 kcal/mol

Physical Properties
Molecular Weight: 194.151 g/mol	logS: -2.37694	SlogP: 2.1643	Reactive groups: 0

Topological Properties
Globularity: 0.0876599	Sterimol/B1: 2.48746	Sterimol/B2: 2.96291	Sterimol/B3: 3.01388
Sterimol/B4: 5.53731	Sterimol/L: 10.3588

Surface and Volume Properties
Accessible surface: 350.29	Positive charged surface: 176.818	Negative charged surface: 173.472	Volume: 152.625
Hydrophobic surface: 170.169	Hydrophilic surface: 180.121

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

MMs00005380
ACROSORGANICS-ZINC00156205