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MMsINC code: MMs00739100

Type: Neutral
Formula: C₁₂H₁₈N₂O₄

SMILES:

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

InChI:

InChI=1/C12H18N2O4/c15-9-8-13-7-1-2-10-18-12-5-3-11(4-6-12)14(16)17/h3-6,13,15H,1-2,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5457 kcal/mol

Physical Properties
Molecular Weight: 254.286 g/mol	logS: -2.19343	SlogP: 1.3357	Reactive groups: 0

Topological Properties
Globularity: 0.0156343	Sterimol/B1: 2.58486	Sterimol/B2: 2.73266	Sterimol/B3: 3.07857
Sterimol/B4: 4.9429	Sterimol/L: 18.8379

Surface and Volume Properties
Accessible surface: 524.586	Positive charged surface: 343.05	Negative charged surface: 181.536	Volume: 244.5
Hydrophobic surface: 366.447	Hydrophilic surface: 158.139

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00739101
CHEMBRIDGE-ZINC02901351