MMsINC Database Search


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

MMsINC code: MMs01658427

Type: Neutral
Formula: C₁₆H₁₂FNO₂

SMILES:

Fc1ccc(cc1)COC(=O)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8571 kcal/mol

Physical Properties
Molecular Weight: 269.275 g/mol	logS: -4.11939	SlogP: 3.9304	Reactive groups: 0

Topological Properties
Globularity: 0.0482873	Sterimol/B1: 2.46533	Sterimol/B2: 3.61951	Sterimol/B3: 3.61972
Sterimol/B4: 5.64418	Sterimol/L: 16.7113

Surface and Volume Properties
Accessible surface: 505.189	Positive charged surface: 258.999	Negative charged surface: 240.347	Volume: 250.375
Hydrophobic surface: 418.157	Hydrophilic surface: 87.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.