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MMsINC code: MMs03486287

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(CC(O)CNC(C)c1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H20N2O4/c1-13(14-7-3-2-4-8-14)18-11-15(20)12-23-17-10-6-5-9-16(17)19(21)22/h2-10,13,15,18,20H,11-12H2,1H3/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8903 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.885	SlogP: 2.7808	Reactive groups: 0

Topological Properties
Globularity: 0.0484987	Sterimol/B1: 2.24031	Sterimol/B2: 2.59927	Sterimol/B3: 5.22635
Sterimol/B4: 6.68874	Sterimol/L: 18.1865

Surface and Volume Properties
Accessible surface: 587.508	Positive charged surface: 325.003	Negative charged surface: 262.505	Volume: 304.875
Hydrophobic surface: 447.673	Hydrophilic surface: 139.835

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

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

MMs03486288
PUBCHEM-ZINC06007939