MMsINC Database Search


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

MMsINC code: MMs00238976

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

o1c2cc(n(c2cc1)CC(=O)Nc1ccccc1OC)C(OCC)=O

InChI:

InChI=1/C18H18N2O5/c1-3-24-18(22)14-10-16-13(8-9-25-16)20(14)11-17(21)19-12-6-4-5-7-15(12)23-2/h4-10H,3,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.432 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.04491	SlogP: 3.3247	Reactive groups: 0

Topological Properties
Globularity: 0.167539	Sterimol/B1: 2.5619	Sterimol/B2: 3.37575	Sterimol/B3: 5.99419
Sterimol/B4: 10.4326	Sterimol/L: 13.8892

Surface and Volume Properties
Accessible surface: 590.104	Positive charged surface: 378.497	Negative charged surface: 211.607	Volume: 318.125
Hydrophobic surface: 484.314	Hydrophilic surface: 105.79

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.