MMsINC Database Search


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

MMsINC code: MMs01479405

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)NCC(C)C

InChI:

InChI=1/C13H16N2O5/c1-9(2)7-14-12(16)8-20-13(17)10-4-3-5-11(6-10)15(18)19/h3-6,9H,7-8H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7276 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -3.46016	SlogP: 1.5238	Reactive groups: 0

Topological Properties
Globularity: 0.0167012	Sterimol/B1: 2.40443	Sterimol/B2: 2.94835	Sterimol/B3: 3.60215
Sterimol/B4: 5.52309	Sterimol/L: 18.6831

Surface and Volume Properties
Accessible surface: 532.715	Positive charged surface: 298.834	Negative charged surface: 233.881	Volume: 255
Hydrophobic surface: 323.709	Hydrophilic surface: 209.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.