MMsINC Database Search


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

MMsINC code: MMs01710918

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1cc(ccc1)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H16FNO3/c1-2-22-17(21)13-6-8-15(9-7-13)19-16(20)11-12-4-3-5-14(18)10-12/h3-10H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0843 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.42026	SlogP: 3.18357	Reactive groups: 0

Topological Properties
Globularity: 0.0420251	Sterimol/B1: 3.55961	Sterimol/B2: 4.00988	Sterimol/B3: 4.05778
Sterimol/B4: 4.07238	Sterimol/L: 18.679

Surface and Volume Properties
Accessible surface: 567.633	Positive charged surface: 341.637	Negative charged surface: 225.996	Volume: 284.25
Hydrophobic surface: 467.109	Hydrophilic surface: 100.524

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.