MMsINC Database Search


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

MMsINC code: MMs02692613

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

O(C)c1ccc(cc1)CC(=O)NNC(OC)=O

InChI:

InChI=1/C11H14N2O4/c1-16-9-5-3-8(4-6-9)7-10(14)12-13-11(15)17-2/h3-6H,7H2,1-2H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9225 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.00417	SlogP: 0.62487	Reactive groups: 0

Topological Properties
Globularity: 0.0461864	Sterimol/B1: 2.3499	Sterimol/B2: 3.22288	Sterimol/B3: 3.59985
Sterimol/B4: 4.81671	Sterimol/L: 16.9607

Surface and Volume Properties
Accessible surface: 482.643	Positive charged surface: 350.587	Negative charged surface: 132.056	Volume: 221.375
Hydrophobic surface: 349.743	Hydrophilic surface: 132.9

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.