MMsINC Database Search


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

MMsINC code: MMs02549592

Type: Neutral
Formula: C₈H₆F₅NO

SMILES:

FC(F)(C(O)c1cccnc1)C(F)(F)F

InChI:

InChI=1/C8H6F5NO/c9-7(10,8(11,12)13)6(15)5-2-1-3-14-4-5/h1-4,6,15H/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7874 kcal/mol

Physical Properties
Molecular Weight: 227.132 g/mol	logS: -1.68409	SlogP: 3.2479	Reactive groups: 0

Topological Properties
Globularity: 0.108043	Sterimol/B1: 2.67289	Sterimol/B2: 2.93648	Sterimol/B3: 3.22154
Sterimol/B4: 4.46174	Sterimol/L: 11.1591

Surface and Volume Properties
Accessible surface: 350.501	Positive charged surface: 144.657	Negative charged surface: 205.844	Volume: 160.625
Hydrophobic surface: 159.684	Hydrophilic surface: 190.817

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

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.