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MMsINC code: MMs00821994

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(CCN1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H18N2O3/c16-15(17)12-4-6-13(7-5-12)18-11-10-14-8-2-1-3-9-14/h4-7H,1-3,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8419 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.87753	SlogP: 2.4595	Reactive groups: 0

Topological Properties
Globularity: 0.102731	Sterimol/B1: 2.33921	Sterimol/B2: 2.78882	Sterimol/B3: 4.84769
Sterimol/B4: 5.14482	Sterimol/L: 15.059

Surface and Volume Properties
Accessible surface: 487.004	Positive charged surface: 314.367	Negative charged surface: 172.637	Volume: 242.5
Hydrophobic surface: 398.856	Hydrophilic surface: 88.148

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00821995
CHEMBRIDGE-ZINC04989706