MMsINC Database Search


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

MMsINC code: MMs02268921

Type: Neutral
Formula: C₁₂H₁₈NO₂+

SMILES:

OC(=O)c1ccc[n+](c1)CCCCCC

InChI:

InChI=1/C12H17NO2/c1-2-3-4-5-8-13-9-6-7-11(10-13)12(14)15/h6-7,9-10H,2-5,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1417 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -2.0404	SlogP: 2.519	Reactive groups: 0

Topological Properties
Globularity: 0.0573437	Sterimol/B1: 2.29656	Sterimol/B2: 3.83538	Sterimol/B3: 4.22335
Sterimol/B4: 4.87014	Sterimol/L: 15.5473

Surface and Volume Properties
Accessible surface: 468.458	Positive charged surface: 343.449	Negative charged surface: 125.008	Volume: 220.625
Hydrophobic surface: 316.795	Hydrophilic surface: 151.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02268922
NCID-ZINC01620963