MMsINC Database Search


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

MMsINC code: MMs00920304

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)NCCOC

InChI:

InChI=1/C13H14N2O4/c1-18-7-6-14-13(17)10-8-12(19-15-10)9-4-2-3-5-11(9)16/h2-5,8,16H,6-7H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8819 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.50615	SlogP: 1.4234	Reactive groups: 0

Topological Properties
Globularity: 0.0177514	Sterimol/B1: 2.6135	Sterimol/B2: 2.76753	Sterimol/B3: 2.91203
Sterimol/B4: 5.58481	Sterimol/L: 17.3672

Surface and Volume Properties
Accessible surface: 512.023	Positive charged surface: 344.225	Negative charged surface: 167.799	Volume: 243.875
Hydrophobic surface: 379.646	Hydrophilic surface: 132.377

Pharmacophoric Properties
Hydrogen bond donors: 2	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.