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MMsINC code: MMs01407619

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(CC(=O)NC(CC)CC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H18N2O4/c1-3-10(4-2)14-13(16)9-19-12-8-6-5-7-11(12)15(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0016 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -3.45602	SlogP: 2.2784	Reactive groups: 0

Topological Properties
Globularity: 0.0756967	Sterimol/B1: 2.26322	Sterimol/B2: 2.43597	Sterimol/B3: 4.69134
Sterimol/B4: 6.50906	Sterimol/L: 14.7116

Surface and Volume Properties
Accessible surface: 504.759	Positive charged surface: 304.487	Negative charged surface: 200.272	Volume: 252.625
Hydrophobic surface: 361.869	Hydrophilic surface: 142.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.