MMsINC Database Search


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

MMsINC code: MMs02684948

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

O(C(=O)CNC(=O)Cc1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C11H12N2O5/c1-18-11(15)7-12-10(14)6-8-4-2-3-5-9(8)13(16)17/h2-5H,6-7H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5219 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -2.79088	SlogP: 0.42647	Reactive groups: 1

Topological Properties
Globularity: 0.0506593	Sterimol/B1: 2.72421	Sterimol/B2: 3.53475	Sterimol/B3: 3.93777
Sterimol/B4: 5.031	Sterimol/L: 15.7567

Surface and Volume Properties
Accessible surface: 463.147	Positive charged surface: 282.361	Negative charged surface: 180.786	Volume: 220.875
Hydrophobic surface: 311.51	Hydrophilic surface: 151.637

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.