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MMsINC code: MMs00821032

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3626 kcal/mol

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

Topological Properties
Globularity: 0.0461598	Sterimol/B1: 2.46428	Sterimol/B2: 4.67115	Sterimol/B3: 4.96114
Sterimol/B4: 5.36306	Sterimol/L: 19.0902

Surface and Volume Properties
Accessible surface: 598.036	Positive charged surface: 374.38	Negative charged surface: 223.656	Volume: 309.625
Hydrophobic surface: 452.202	Hydrophilic surface: 145.834

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

MMs00821033
CHEMBRIDGE-ZINC04988938