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MMsINC code: MMs01109576

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCCCCC

InChI:

InChI=1/C13H18N2O4/c1-3-4-5-8-14-13(16)10-6-7-12(19-2)11(9-10)15(17)18/h6-7,9H,3-5,8H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0761 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -3.93104	SlogP: 2.5234	Reactive groups: 0

Topological Properties
Globularity: 0.0129125	Sterimol/B1: 2.37574	Sterimol/B2: 2.37639	Sterimol/B3: 3.71315
Sterimol/B4: 5.47091	Sterimol/L: 17.3895

Surface and Volume Properties
Accessible surface: 518.364	Positive charged surface: 338.983	Negative charged surface: 179.38	Volume: 255.875
Hydrophobic surface: 373.258	Hydrophilic surface: 145.106

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.