MMsINC Database Search


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

MMsINC code: MMs01199284

Type: Neutral
Formula: C₁₅H₂₁FN₂O₃

SMILES:

Fc1ccccc1C(=O)\N=C(/OCCOC)\NC(CC)C

InChI:

InChI=1/C15H21FN2O3/c1-4-11(2)17-15(21-10-9-20-3)18-14(19)12-7-5-6-8-13(12)16/h5-8,11H,4,9-10H2,1-3H3,(H,17,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0402 kcal/mol

Physical Properties
Molecular Weight: 296.342 g/mol	logS: -3.38372	SlogP: 2.373	Reactive groups: 0

Topological Properties
Globularity: 0.154366	Sterimol/B1: 2.15473	Sterimol/B2: 2.70646	Sterimol/B3: 5.91961
Sterimol/B4: 7.66602	Sterimol/L: 14.9893

Surface and Volume Properties
Accessible surface: 574.707	Positive charged surface: 398.243	Negative charged surface: 176.464	Volume: 293.625
Hydrophobic surface: 485.691	Hydrophilic surface: 89.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.