MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03262892

Type: Neutral
Formula: C₈H₁₂NO+

SMILES:

OCC[n+]1cc(ccc1)C

InChI:

InChI=1/C8H12NO/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7,10H,5-6H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4089 kcal/mol

Physical Properties
Molecular Weight: 138.19 g/mol	logS: 0.04571	SlogP: 0.54122	Reactive groups: 0

Topological Properties
Globularity: 0.0840462	Sterimol/B1: 2.42118	Sterimol/B2: 2.52174	Sterimol/B3: 2.99605
Sterimol/B4: 5.88307	Sterimol/L: 10.8733

Surface and Volume Properties
Accessible surface: 345.91	Positive charged surface: 259.92	Negative charged surface: 85.9904	Volume: 149.75
Hydrophobic surface: 261.028	Hydrophilic surface: 84.882

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.