MMsINC Database Search


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

MMsINC code: MMs00051117

Type: Neutral
Formula: C₁₃H₁₀FNO₂

SMILES:

Fc1ccc(Nc2cc(ccc2)C(O)=O)cc1

InChI:

InChI=1/C13H10FNO2/c14-10-4-6-11(7-5-10)15-12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5695 kcal/mol

Physical Properties
Molecular Weight: 231.226 g/mol	logS: -3.26958	SlogP: 3.2675	Reactive groups: 0

Topological Properties
Globularity: 0.069303	Sterimol/B1: 2.77747	Sterimol/B2: 2.91013	Sterimol/B3: 3.37779
Sterimol/B4: 6.23594	Sterimol/L: 12.163

Surface and Volume Properties
Accessible surface: 426.583	Positive charged surface: 225.455	Negative charged surface: 201.129	Volume: 209.875
Hydrophobic surface: 312.682	Hydrophilic surface: 113.901

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

MMs00051118
APOLLO-ZINC02243140