MMsINC Database Search


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MMsINC code: MMs00822164

Type: Ionized
Formula: C₁₃H₁₉N₂O₃+

SMILES:

O(CC[NH+]1CCCCC1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H18N2O3/c16-15(17)12-6-2-3-7-13(12)18-11-10-14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5836 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -2.85314	SlogP: 1.0424	Reactive groups: 0

Topological Properties
Globularity: 0.134114	Sterimol/B1: 3.54964	Sterimol/B2: 3.60511	Sterimol/B3: 4.00445
Sterimol/B4: 5.47283	Sterimol/L: 12.8981

Surface and Volume Properties
Accessible surface: 461.649	Positive charged surface: 322.185	Negative charged surface: 139.464	Volume: 246.25
Hydrophobic surface: 391.749	Hydrophilic surface: 69.9

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

Parent related molecule:

MMs00822163
CHEMBRIDGE-ZINC04989876