MMsINC Database Search


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MMsINC code: MMs03248765

Type: Neutral
Formula: C₁₃H₁₄NO₂+

SMILES:

O(C)c1ccc[n+](OCc2ccccc2)c1

InChI:

InChI=1/C13H14NO2/c1-15-13-8-5-9-14(10-13)16-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6877 kcal/mol

Physical Properties
Molecular Weight: 216.26 g/mol	logS: -1.94742	SlogP: 1.8779	Reactive groups: 0

Topological Properties
Globularity: 0.06178	Sterimol/B1: 2.3582	Sterimol/B2: 3.61793	Sterimol/B3: 3.61797
Sterimol/B4: 5.38478	Sterimol/L: 15.5103

Surface and Volume Properties
Accessible surface: 459.797	Positive charged surface: 315.748	Negative charged surface: 144.049	Volume: 219.25
Hydrophobic surface: 409.596	Hydrophilic surface: 50.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.