MMsINC Database Search


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

MMsINC code: MMs03513638

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(CC)c1ccc(cc1)/C(=N\NC(OCC)=O)/C

InChI:

InChI=1/C13H18N2O3/c1-4-17-12-8-6-11(7-9-12)10(3)14-15-13(16)18-5-2/h6-9H,4-5H2,1-3H3,(H,15,16)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7388 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.85803	SlogP: 2.5554	Reactive groups: 0

Topological Properties
Globularity: 0.0123857	Sterimol/B1: 2.37579	Sterimol/B2: 2.51249	Sterimol/B3: 3.15817
Sterimol/B4: 6.43847	Sterimol/L: 16.7202

Surface and Volume Properties
Accessible surface: 526.468	Positive charged surface: 350.964	Negative charged surface: 175.504	Volume: 251.5
Hydrophobic surface: 394.586	Hydrophilic surface: 131.882

Pharmacophoric Properties
Hydrogen bond donors: 1	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.