MMsINC Database Search


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

MMsINC code: MMs01358143

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

O(C(=O)c1cc(ccc1)C)CC(=O)NC(=O)N

InChI:

InChI=1/C11H12N2O4/c1-7-3-2-4-8(5-7)10(15)17-6-9(14)13-11(12)16/h2-5H,6H2,1H3,(H3,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1681 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -2.74762	SlogP: 0.34672	Reactive groups: 0

Topological Properties
Globularity: 0.00627093	Sterimol/B1: 2.37717	Sterimol/B2: 2.51233	Sterimol/B3: 2.79959
Sterimol/B4: 5.46696	Sterimol/L: 16.4228

Surface and Volume Properties
Accessible surface: 467.601	Positive charged surface: 284.252	Negative charged surface: 183.349	Volume: 213.125
Hydrophobic surface: 259.368	Hydrophilic surface: 208.233

Pharmacophoric Properties
Hydrogen bond donors: 2	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.