MMsINC Database Search


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MMsINC code: MMs03801660

Type: Neutral
Formula: C₈H₁₂NO+

SMILES:

OCCC[n+]1ccccc1

InChI:

InChI=1/C8H12NO/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6793 kcal/mol

Physical Properties
Molecular Weight: 138.19 g/mol	logS: 0.00441	SlogP: 0.6229	Reactive groups: 0

Topological Properties
Globularity: 0.0765434	Sterimol/B1: 2.56417	Sterimol/B2: 3.2623	Sterimol/B3: 3.62274
Sterimol/B4: 3.62279	Sterimol/L: 12.0025

Surface and Volume Properties
Accessible surface: 346.196	Positive charged surface: 262.017	Negative charged surface: 84.1785	Volume: 151.625
Hydrophobic surface: 258.158	Hydrophilic surface: 88.038

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.