MMsINC Database Search


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

MMsINC code: MMs01594072

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)/C(=N/NC(OCC)=O)/C

InChI:

InChI=1/C13H18N2O4/c1-5-19-13(16)15-14-9(2)10-6-7-11(17-3)12(8-10)18-4/h6-8H,5H2,1-4H3,(H,15,16)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8236 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -2.5812	SlogP: 2.1739	Reactive groups: 0

Topological Properties
Globularity: 0.0162338	Sterimol/B1: 2.37516	Sterimol/B2: 2.51325	Sterimol/B3: 3.75009
Sterimol/B4: 7.21378	Sterimol/L: 15.5844

Surface and Volume Properties
Accessible surface: 523.078	Positive charged surface: 388.591	Negative charged surface: 134.487	Volume: 257.625
Hydrophobic surface: 406.285	Hydrophilic surface: 116.793

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.