MMsINC Database Search


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

MMsINC code: MMs02891378

Type: Ionized
Formula: C₈H₅F₃NO₂-

SMILES:

FC(F)(F)c1cc(ccc1N)C(=O)[O-]

InChI:

InChI=1/C8H6F3NO2/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3H,12H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1919 kcal/mol

Physical Properties
Molecular Weight: 204.127 g/mol	logS: -2.39216	SlogP: 0.9626	Reactive groups: 0

Topological Properties
Globularity: 0.0263068	Sterimol/B1: 2.58066	Sterimol/B2: 2.58146	Sterimol/B3: 3.00808
Sterimol/B4: 5.62961	Sterimol/L: 10.2574

Surface and Volume Properties
Accessible surface: 340.461	Positive charged surface: 115.452	Negative charged surface: 225.009	Volume: 152.25
Hydrophobic surface: 106.588	Hydrophilic surface: 233.873

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

Parent related molecule:

MMs02891377
PUBCHEM-ZINC02513559