MMsINC Database Search


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

MMsINC code: MMs01461661

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(CC(OCC(=O)Nc1cc(OC)ccc1)=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO6/c1-22-14-6-8-15(9-7-14)24-12-18(21)25-11-17(20)19-13-4-3-5-16(10-13)23-2/h3-10H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.31 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.94062	SlogP: 2.2645	Reactive groups: 1

Topological Properties
Globularity: 0.0115926	Sterimol/B1: 2.1312	Sterimol/B2: 2.66327	Sterimol/B3: 3.32713
Sterimol/B4: 6.44628	Sterimol/L: 22.8177

Surface and Volume Properties
Accessible surface: 648.177	Positive charged surface: 446.597	Negative charged surface: 201.58	Volume: 320.125
Hydrophobic surface: 525.906	Hydrophilic surface: 122.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.