MMsINC Database Search


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MMsINC code: MMs02236661

Type: Neutral
Formula: C₁₄H₁₄NO₂+

SMILES:

O(c1ccccc1)c1[n+](cccc1)CC(=O)C

InChI:

InChI=1/C14H14NO2/c1-12(16)11-15-10-6-5-9-14(15)17-13-7-3-2-4-8-13/h2-10H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5356 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -2.42904	SlogP: 2.6218	Reactive groups: 1

Topological Properties
Globularity: 0.214454	Sterimol/B1: 2.1206	Sterimol/B2: 3.56482	Sterimol/B3: 3.90287
Sterimol/B4: 8.46081	Sterimol/L: 11.8295

Surface and Volume Properties
Accessible surface: 449.942	Positive charged surface: 270.848	Negative charged surface: 179.094	Volume: 230.5
Hydrophobic surface: 403.446	Hydrophilic surface: 46.496

Pharmacophoric Properties
Hydrogen bond donors: 0	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.