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MMsINC code: MMs00791266

Type: Ionized
Formula: C₁₃H₁₉N₂O₄+

SMILES:

O(CC(O)C[NH+]1CCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H18N2O4/c16-12(9-14-7-1-2-8-14)10-19-13-5-3-11(4-6-13)15(17)18/h3-6,12,16H,1-2,7-10H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2114 kcal/mol

Physical Properties
Molecular Weight: 267.305 g/mol	logS: -2.44883	SlogP: 0.0132	Reactive groups: 0

Topological Properties
Globularity: 0.0337927	Sterimol/B1: 2.7152	Sterimol/B2: 2.92908	Sterimol/B3: 3.527
Sterimol/B4: 4.7512	Sterimol/L: 17.6194

Surface and Volume Properties
Accessible surface: 513.601	Positive charged surface: 341.674	Negative charged surface: 171.926	Volume: 255.5
Hydrophobic surface: 373.388	Hydrophilic surface: 140.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs00791265
CHEMBRIDGE-ZINC04819238