MMsINC Database Search


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

MMsINC code: MMs01376012

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O(C)c1ccc(cc1)C(=O)NCC(OCC#N)=O

InChI:

InChI=1/C12H12N2O4/c1-17-10-4-2-9(3-5-10)12(16)14-8-11(15)18-7-6-13/h2-5H,7-8H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4216 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -2.36693	SlogP: 0.491784	Reactive groups: 1

Topological Properties
Globularity: 0.0095139	Sterimol/B1: 1.969	Sterimol/B2: 2.37519	Sterimol/B3: 2.37622
Sterimol/B4: 6.18293	Sterimol/L: 18.029

Surface and Volume Properties
Accessible surface: 490.38	Positive charged surface: 309.296	Negative charged surface: 181.084	Volume: 229.25
Hydrophobic surface: 292.358	Hydrophilic surface: 198.022

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.