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MMsINC code: MMs00821034

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)C1CCCN(C1)C\C=C\c1ccccc1[N+](=O)[O-])CC

InChI:

InChI=1/C17H22N2O4/c1-2-23-17(20)15-9-6-12-18(13-15)11-5-8-14-7-3-4-10-16(14)19(21)22/h3-5,7-8,10,15H,2,6,9,11-13H2,1H3/b8-5+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0678 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.59662	SlogP: 2.8831	Reactive groups: 0

Topological Properties
Globularity: 0.0589811	Sterimol/B1: 3.77101	Sterimol/B2: 4.11182	Sterimol/B3: 4.34068
Sterimol/B4: 5.19912	Sterimol/L: 19.2814

Surface and Volume Properties
Accessible surface: 592.718	Positive charged surface: 378.701	Negative charged surface: 214.017	Volume: 309.25
Hydrophobic surface: 453.121	Hydrophilic surface: 139.597

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

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Ions/Tautomers related molecules

MMs00821035
CHEMBRIDGE-ZINC04988940