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MMsINC code: MMs03150864

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1975 kcal/mol

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

Topological Properties
Globularity: 0.116101	Sterimol/B1: 2.0954	Sterimol/B2: 3.28236	Sterimol/B3: 4.51821
Sterimol/B4: 7.40712	Sterimol/L: 12.9158

Surface and Volume Properties
Accessible surface: 470.146	Positive charged surface: 275.779	Negative charged surface: 194.367	Volume: 250.5
Hydrophobic surface: 286.449	Hydrophilic surface: 183.697

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.