MMsINC Database Search


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MMsINC code: MMs02012453

Type: Neutral
Formula: C₁₃H₁₄NO+

SMILES:

OCc1ccc[n+](c1)Cc1ccccc1

InChI:

InChI=1/C13H14NO/c15-11-13-7-4-8-14(10-13)9-12-5-2-1-3-6-12/h1-8,10,15H,9,11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0336 kcal/mol

Physical Properties
Molecular Weight: 200.261 g/mol	logS: -1.53528	SlogP: 2.0475	Reactive groups: 0

Topological Properties
Globularity: 0.119818	Sterimol/B1: 2.11799	Sterimol/B2: 3.46568	Sterimol/B3: 4.70878
Sterimol/B4: 5.49405	Sterimol/L: 12.6073

Surface and Volume Properties
Accessible surface: 429.101	Positive charged surface: 284.163	Negative charged surface: 144.938	Volume: 211.5
Hydrophobic surface: 336.058	Hydrophilic surface: 93.043

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