MMsINC Database Search


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

MMsINC code: MMs00455596

Type: Neutral
Formula: C₁₃H₂₂NO₂+

SMILES:

O(Cc1ccccc1)CC(O)C[N+](C)(C)C

InChI:

InChI=1/C13H22NO2/c1-14(2,3)9-13(15)11-16-10-12-7-5-4-6-8-12/h4-8,13,15H,9-11H2,1-3H3/q+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2244 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -1.06605	SlogP: 1.5367	Reactive groups: 0

Topological Properties
Globularity: 0.082853	Sterimol/B1: 2.13214	Sterimol/B2: 2.58492	Sterimol/B3: 4.61317
Sterimol/B4: 4.789	Sterimol/L: 15.5013

Surface and Volume Properties
Accessible surface: 490.255	Positive charged surface: 385.866	Negative charged surface: 104.389	Volume: 244.375
Hydrophobic surface: 396.394	Hydrophilic surface: 93.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.