MMsINC Database Search


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

MMsINC code: MMs00081248

Type: Neutral
Formula: C₁₇H₁₈FNO₃

SMILES:

Fc1ccccc1C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H18FNO3/c1-21-15-8-7-12(11-16(15)22-2)9-10-19-17(20)13-5-3-4-6-14(13)18/h3-8,11H,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8444 kcal/mol

Physical Properties
Molecular Weight: 303.333 g/mol	logS: -3.75612	SlogP: 2.81537	Reactive groups: 0

Topological Properties
Globularity: 0.0562547	Sterimol/B1: 2.22575	Sterimol/B2: 3.79651	Sterimol/B3: 4.17873
Sterimol/B4: 7.28011	Sterimol/L: 18.4346

Surface and Volume Properties
Accessible surface: 577.557	Positive charged surface: 390.665	Negative charged surface: 186.892	Volume: 288.875
Hydrophobic surface: 516.137	Hydrophilic surface: 61.42

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