MMsINC Database Search


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

MMsINC code: MMs02102120

Type: Neutral
Formula: C₁₇H₂₂FNO₃

SMILES:

Fc1ccccc1C(NC(OCC)=O)C1CCCCCC1=O

InChI:

InChI=1/C17H22FNO3/c1-2-22-17(21)19-16(12-8-6-7-10-14(12)18)13-9-4-3-5-11-15(13)20/h6-8,10,13,16H,2-5,9,11H2,1H3,(H,19,21)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1134 kcal/mol

Physical Properties
Molecular Weight: 307.365 g/mol	logS: -3.78259	SlogP: 3.8578	Reactive groups: 0

Topological Properties
Globularity: 0.095395	Sterimol/B1: 2.44279	Sterimol/B2: 4.39772	Sterimol/B3: 5.06086
Sterimol/B4: 7.4317	Sterimol/L: 14.1398

Surface and Volume Properties
Accessible surface: 542.307	Positive charged surface: 350.979	Negative charged surface: 191.328	Volume: 294.625
Hydrophobic surface: 449.71	Hydrophilic surface: 92.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.