MMsINC Database Search


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

MMsINC code: MMs02642510

Type: Neutral
Formula: C₁₂H₁₈NO₂+

SMILES:

O(C(=O)C)CCc1c[n+](ccc1C)CC

InChI:

InChI=1/C12H18NO2/c1-4-13-7-5-10(2)12(9-13)6-8-15-11(3)14/h5,7,9H,4,6,8H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7164 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -1.24805	SlogP: 1.67439	Reactive groups: 0

Topological Properties
Globularity: 0.064422	Sterimol/B1: 2.2748	Sterimol/B2: 2.49091	Sterimol/B3: 4.05583
Sterimol/B4: 6.75369	Sterimol/L: 14.3638

Surface and Volume Properties
Accessible surface: 461.584	Positive charged surface: 324.885	Negative charged surface: 136.699	Volume: 221.5
Hydrophobic surface: 360.376	Hydrophilic surface: 101.208

Pharmacophoric Properties
Hydrogen bond donors: 0	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.