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MMsINC code: MMs01885561

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(CN1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H18N2O3/c16-13(10-14-8-2-1-3-9-14)11-4-6-12(7-5-11)15(17)18/h4-7,13,16H,1-3,8-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5767 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.59817	SlogP: 2.2096	Reactive groups: 0

Topological Properties
Globularity: 0.0676093	Sterimol/B1: 2.39339	Sterimol/B2: 3.38901	Sterimol/B3: 3.77081
Sterimol/B4: 4.76814	Sterimol/L: 15.5887

Surface and Volume Properties
Accessible surface: 477.116	Positive charged surface: 293.237	Negative charged surface: 183.88	Volume: 239.5
Hydrophobic surface: 355.534	Hydrophilic surface: 121.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01885562
IBS-ZINC04362856