MMsINC Database Search


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MMsINC code: MMs01553471

Type: Neutral
Formula: C₁₁H₁₂NO+

SMILES:

OCC[n+]1c2c(cccc2)ccc1

InChI:

InChI=1/C11H12NO/c13-9-8-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13H,8-9H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0354 kcal/mol

Physical Properties
Molecular Weight: 174.223 g/mol	logS: -1.6405	SlogP: 1.386	Reactive groups: 0

Topological Properties
Globularity: 0.0750388	Sterimol/B1: 2.59748	Sterimol/B2: 2.94482	Sterimol/B3: 3.15291
Sterimol/B4: 6.83845	Sterimol/L: 10.917

Surface and Volume Properties
Accessible surface: 375.048	Positive charged surface: 244.846	Negative charged surface: 124.666	Volume: 177.75
Hydrophobic surface: 294.651	Hydrophilic surface: 80.397

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.