MMsINC Database Search


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MMsINC code: MMs02995065

Type: Neutral
Formula: C₁₃H₁₃O+

SMILES:

[o+]1c(cccc1CC)-c1ccccc1

InChI:

InChI=1/C13H13O/c1-2-12-9-6-10-13(14-12)11-7-4-3-5-8-11/h3-10H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2267 kcal/mol

Physical Properties
Molecular Weight: 185.246 g/mol	logS: -4.16812	SlogP: 3.79007	Reactive groups: 0

Topological Properties
Globularity: 0.0370044	Sterimol/B1: 2.06264	Sterimol/B2: 2.84902	Sterimol/B3: 3.41353
Sterimol/B4: 6.43191	Sterimol/L: 12.2857

Surface and Volume Properties
Accessible surface: 412.573	Positive charged surface: 234.966	Negative charged surface: 171.936	Volume: 199
Hydrophobic surface: 381.06	Hydrophilic surface: 31.513

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.