MMsINC Database Search


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

MMsINC code: MMs00609683

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(CC)c1ccccc1NC(=O)c1cc([N+](=O)[O-])c(OCC)cc1

InChI:

InChI=1/C17H18N2O5/c1-3-23-15-8-6-5-7-13(15)18-17(20)12-9-10-16(24-4-2)14(11-12)19(21)22/h5-11H,3-4H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.533 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.90028	SlogP: 3.6445	Reactive groups: 0

Topological Properties
Globularity: 0.0205736	Sterimol/B1: 2.16997	Sterimol/B2: 2.43204	Sterimol/B3: 3.40899
Sterimol/B4: 9.09019	Sterimol/L: 16.625

Surface and Volume Properties
Accessible surface: 600.233	Positive charged surface: 356.82	Negative charged surface: 243.413	Volume: 304.875
Hydrophobic surface: 441.826	Hydrophilic surface: 158.407

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.