MMsINC Database Search


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MMsINC code: MMs02318363

Type: Neutral
Formula: C₁₅H₁₆NO₂+

SMILES:

O(C(=O)C[n+]1ccc(cc1)-c1ccccc1)CC

InChI:

InChI=1/C15H16NO2/c1-2-18-15(17)12-16-10-8-14(9-11-16)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7469 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -3.15812	SlogP: 2.4706	Reactive groups: 1

Topological Properties
Globularity: 0.0475431	Sterimol/B1: 2.4194	Sterimol/B2: 3.62967	Sterimol/B3: 3.63553
Sterimol/B4: 4.17356	Sterimol/L: 17.1869

Surface and Volume Properties
Accessible surface: 497.5	Positive charged surface: 320.227	Negative charged surface: 166.367	Volume: 247
Hydrophobic surface: 405.761	Hydrophilic surface: 91.739

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.