MMsINC Database Search


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

MMsINC code: MMs01227826

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

O1C(C(=O)N)C(OC1c1ccccc1)C(=O)N

InChI:

InChI=1/C11H12N2O4/c12-9(14)7-8(10(13)15)17-11(16-7)6-4-2-1-3-5-6/h1-5,7-8,11H,(H2,12,14)(H2,13,15)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.18 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -2.23041	SlogP: -0.4647	Reactive groups: 0

Topological Properties
Globularity: 0.0394821	Sterimol/B1: 2.79114	Sterimol/B2: 3.2617	Sterimol/B3: 4.31549
Sterimol/B4: 5.05954	Sterimol/L: 12.7687

Surface and Volume Properties
Accessible surface: 425.865	Positive charged surface: 254.226	Negative charged surface: 171.64	Volume: 208.625
Hydrophobic surface: 223.08	Hydrophilic surface: 202.785

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.