MMsINC Database Search


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

MMsINC code: MMs00213642

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O1CCN(CC1)C(=O)Nc1cc(OC)cc(OC)c1

InChI:

InChI=1/C13H18N2O4/c1-17-11-7-10(8-12(9-11)18-2)14-13(16)15-3-5-19-6-4-15/h7-9H,3-6H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2047 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.71444	SlogP: 1.5679	Reactive groups: 0

Topological Properties
Globularity: 0.0291011	Sterimol/B1: 2.41395	Sterimol/B2: 3.08592	Sterimol/B3: 3.34914
Sterimol/B4: 7.07234	Sterimol/L: 14.4845

Surface and Volume Properties
Accessible surface: 500.01	Positive charged surface: 413.569	Negative charged surface: 86.4408	Volume: 249.75
Hydrophobic surface: 430.959	Hydrophilic surface: 69.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.