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MMsINC code: MMs03150865

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

OC(=O)CC(NCc1ccccc1[N+](=O)[O-])C(C)C

InChI:

InChI=1/C13H18N2O4/c1-9(2)11(7-13(16)17)14-8-10-5-3-4-6-12(10)15(18)19/h3-6,9,11,14H,7-8H2,1-2H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8981 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -2.52412	SlogP: 2.4501	Reactive groups: 0

Topological Properties
Globularity: 0.113332	Sterimol/B1: 2.52505	Sterimol/B2: 2.93293	Sterimol/B3: 4.12681
Sterimol/B4: 6.95255	Sterimol/L: 12.8312

Surface and Volume Properties
Accessible surface: 474.017	Positive charged surface: 276.726	Negative charged surface: 197.291	Volume: 249.25
Hydrophobic surface: 286.282	Hydrophilic surface: 187.735

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.