MMsINC Database Search


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

MMsINC code: MMs02125049

Type: Neutral
Formula: C₁₂H₁₂NO+

SMILES:

o1cccc1\C=C\c1[n+](cccc1)C

InChI:

InChI=1/C12H12NO/c1-13-9-3-2-5-11(13)7-8-12-6-4-10-14-12/h2-10H,1H3/q+1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7759 kcal/mol

Physical Properties
Molecular Weight: 186.234 g/mol	logS: -2.14813	SlogP: 2.6337	Reactive groups: 0

Topological Properties
Globularity: 0.00770036	Sterimol/B1: 2.02725	Sterimol/B2: 2.1313	Sterimol/B3: 2.49426
Sterimol/B4: 6.59868	Sterimol/L: 13.6802

Surface and Volume Properties
Accessible surface: 409.939	Positive charged surface: 250.687	Negative charged surface: 159.252	Volume: 194.875
Hydrophobic surface: 358.965	Hydrophilic surface: 50.974

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.