MMsINC Database Search


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

MMsINC code: MMs00914123

Type: Neutral
Formula: C₁₄H₉F₄NO₂

SMILES:

Fc1c(C(O)=O)c(Nc2ccccc2C)c(F)c(F)c1F

InChI:

InChI=1/C14H9F4NO2/c1-6-4-2-3-5-7(6)19-13-8(14(20)21)9(15)10(16)11(17)12(13)18/h2-5,19H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0367 kcal/mol

Physical Properties
Molecular Weight: 299.223 g/mol	logS: -4.31499	SlogP: 3.99322	Reactive groups: 0

Topological Properties
Globularity: 0.225647	Sterimol/B1: 2.37512	Sterimol/B2: 4.71102	Sterimol/B3: 5.1713
Sterimol/B4: 5.98668	Sterimol/L: 12.6165

Surface and Volume Properties
Accessible surface: 456.85	Positive charged surface: 212.895	Negative charged surface: 243.955	Volume: 235.375
Hydrophobic surface: 360.993	Hydrophilic surface: 95.857

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00914124
CHEMDIV-ZINC03651448