MMsINC Database Search


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

MMsINC code: MMs02227473

Type: Neutral
Formula: C₁₁H₁₆NO+

SMILES:

OC1(CCCC1)c1ccc[n+](c1)C

InChI:

InChI=1/C11H16NO/c1-12-8-4-5-10(9-12)11(13)6-2-3-7-11/h4-5,8-9,13H,2-3,6-7H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.715 kcal/mol

Physical Properties
Molecular Weight: 178.255 g/mol	logS: -0.7233	SlogP: 1.9434	Reactive groups: 0

Topological Properties
Globularity: 0.134736	Sterimol/B1: 2.19523	Sterimol/B2: 3.43685	Sterimol/B3: 3.64595
Sterimol/B4: 6.10471	Sterimol/L: 10.9439

Surface and Volume Properties
Accessible surface: 388.461	Positive charged surface: 306.11	Negative charged surface: 82.3506	Volume: 191.5
Hydrophobic surface: 311.776	Hydrophilic surface: 76.685

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.