MMsINC Database Search


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

MMsINC code: MMs02278756

Type: Neutral
Formula: C₁₃H₂₆N₂O₅

SMILES:

O(C(C)(C)C)C(=O)NCC(O)CNC(OC(C)(C)C)=O

InChI:

InChI=1/C13H26N2O5/c1-12(2,3)19-10(17)14-7-9(16)8-15-11(18)20-13(4,5)6/h9,16H,7-8H2,1-6H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9109 kcal/mol

Physical Properties
Molecular Weight: 290.36 g/mol	logS: -1.85004	SlogP: 1.3967	Reactive groups: 0

Topological Properties
Globularity: 0.0382616	Sterimol/B1: 2.08868	Sterimol/B2: 2.72719	Sterimol/B3: 4.02098
Sterimol/B4: 5.04395	Sterimol/L: 19.2485

Surface and Volume Properties
Accessible surface: 586.246	Positive charged surface: 422.24	Negative charged surface: 164.006	Volume: 291.125
Hydrophobic surface: 345.87	Hydrophilic surface: 240.376

Pharmacophoric Properties
Hydrogen bond donors: 3	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.