MMsINC Database Search


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

MMsINC code: MMs00254258

Type: Neutral
Formula: C₁₆H₁₂FNO₂

SMILES:

Fc1ccccc1CN1c2c(cccc2)C(O)=CC1=O

InChI:

InChI=1/C16H12FNO2/c17-13-7-3-1-5-11(13)10-18-14-8-4-2-6-12(14)15(19)9-16(18)20/h1-9,19H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9698 kcal/mol

Physical Properties
Molecular Weight: 269.275 g/mol	logS: -3.84616	SlogP: 3.5378	Reactive groups: 0

Topological Properties
Globularity: 0.141313	Sterimol/B1: 2.7111	Sterimol/B2: 3.72152	Sterimol/B3: 4.4965
Sterimol/B4: 6.35787	Sterimol/L: 11.9839

Surface and Volume Properties
Accessible surface: 451.477	Positive charged surface: 248.602	Negative charged surface: 202.875	Volume: 246.625
Hydrophobic surface: 374.551	Hydrophilic surface: 76.926

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.