MMsINC Database Search


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MMsINC code: MMs02981802

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CCCCCC

InChI:

InChI=1/C13H18N2O3/c1-2-3-4-5-9-13(16)14-11-7-6-8-12(10-11)15(17)18/h6-8,10H,2-5,9H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6877 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -4.64721	SlogP: 3.5037	Reactive groups: 0

Topological Properties
Globularity: 0.0225899	Sterimol/B1: 2.53515	Sterimol/B2: 3.46907	Sterimol/B3: 3.92859
Sterimol/B4: 4.59172	Sterimol/L: 18.5849

Surface and Volume Properties
Accessible surface: 516.812	Positive charged surface: 315.766	Negative charged surface: 201.046	Volume: 246
Hydrophobic surface: 369.092	Hydrophilic surface: 147.72

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.