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MMsINC code: MMs00257181

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CCCC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccccc1

InChI:

InChI=1/C17H18N2O4/c1-13-9-10-14(19(21)22)12-16(13)18-17(20)8-5-11-23-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1537 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.46608	SlogP: 3.70092	Reactive groups: 0

Topological Properties
Globularity: 0.011974	Sterimol/B1: 1.97789	Sterimol/B2: 2.42206	Sterimol/B3: 3.00111
Sterimol/B4: 8.2013	Sterimol/L: 18.6716

Surface and Volume Properties
Accessible surface: 584.874	Positive charged surface: 324.161	Negative charged surface: 260.713	Volume: 296.5
Hydrophobic surface: 464.996	Hydrophilic surface: 119.878

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.