MMsINC Database Search


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

MMsINC code: MMs01406080

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(CC)c1ncccc1C(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C18H18N2O6/c1-3-25-16-13(8-6-10-19-16)18(23)26-11-15(21)20-14-9-5-4-7-12(14)17(22)24-2/h4-10H,3,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6457 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -3.57548	SlogP: 2.0624	Reactive groups: 0

Topological Properties
Globularity: 0.0193739	Sterimol/B1: 2.37976	Sterimol/B2: 2.46453	Sterimol/B3: 3.77155
Sterimol/B4: 8.45761	Sterimol/L: 17.3344

Surface and Volume Properties
Accessible surface: 644.33	Positive charged surface: 460.79	Negative charged surface: 183.54	Volume: 325.875
Hydrophobic surface: 505.292	Hydrophilic surface: 139.038

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.