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MMsINC code: MMs00600414

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)C1CCN(CC1)C\C=C\c1ccccc1[N+](=O)[O-])CC

InChI:

InChI=1/C17H22N2O4/c1-2-23-17(20)15-9-12-18(13-10-15)11-5-7-14-6-3-4-8-16(14)19(21)22/h3-8,15H,2,9-13H2,1H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8388 kcal/mol

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

Topological Properties
Globularity: 0.0586141	Sterimol/B1: 2.70266	Sterimol/B2: 3.5201	Sterimol/B3: 3.8775
Sterimol/B4: 6.94169	Sterimol/L: 17.7437

Surface and Volume Properties
Accessible surface: 597.777	Positive charged surface: 378.521	Negative charged surface: 219.256	Volume: 309.875
Hydrophobic surface: 452.703	Hydrophilic surface: 145.074

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

MMs00600415
CHEMBRIDGE-ZINC00278788