MMsINC Database Search


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

MMsINC code: MMs01289740

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

O(C(=O)C(C(OCC)=O)c1ncccn1)CC

InChI:

InChI=1/C11H14N2O4/c1-3-16-10(14)8(11(15)17-4-2)9-12-6-5-7-13-9/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0575 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -1.49991	SlogP: 0.6864	Reactive groups: 0

Topological Properties
Globularity: 0.0890389	Sterimol/B1: 2.9841	Sterimol/B2: 3.152	Sterimol/B3: 4.1617
Sterimol/B4: 6.91384	Sterimol/L: 14.4482

Surface and Volume Properties
Accessible surface: 488.084	Positive charged surface: 360.188	Negative charged surface: 127.897	Volume: 223.125
Hydrophobic surface: 365.868	Hydrophilic surface: 122.216

Pharmacophoric Properties
Hydrogen bond donors: 0	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.