MMsINC Database Search


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MMsINC code: MMs02220203

Type: Neutral
Formula: C₁₄H₁₄NO₂+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1868 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -2.45725	SlogP: 2.132	Reactive groups: 0

Topological Properties
Globularity: 0.105618	Sterimol/B1: 2.39243	Sterimol/B2: 3.3839	Sterimol/B3: 4.07007
Sterimol/B4: 7.29233	Sterimol/L: 14.1269

Surface and Volume Properties
Accessible surface: 462.486	Positive charged surface: 302.197	Negative charged surface: 160.289	Volume: 230.875
Hydrophobic surface: 412.287	Hydrophilic surface: 50.199

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.