MMsINC Database Search


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

MMsINC code: MMs00434650

Type: Neutral
Formula: C₁₆H₉F₂NO₂

SMILES:

Fc1ccc(cc1)-c1nc2c(cc(F)cc2)c(c1)C(O)=O

InChI:

InChI=1/C16H9F2NO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7594 kcal/mol

Physical Properties
Molecular Weight: 285.249 g/mol	logS: -4.92796	SlogP: 3.8782	Reactive groups: 0

Topological Properties
Globularity: 0.000102183	Sterimol/B1: 2.10161	Sterimol/B2: 2.11259	Sterimol/B3: 3.34832
Sterimol/B4: 7.35533	Sterimol/L: 14.7621

Surface and Volume Properties
Accessible surface: 470.261	Positive charged surface: 215.226	Negative charged surface: 243.965	Volume: 245.875
Hydrophobic surface: 362.113	Hydrophilic surface: 108.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00434651
ASINEX-ZINC05007308