MMsINC Database Search


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

MMsINC code: MMs03267454

Type: Neutral
Formula: C₁₁H₁₂NO₂+

SMILES:

Oc1ccc[n+](c1)C1=CC(=O)CCC1

InChI:

InChI=1/C11H11NO2/c13-10-4-1-3-9(7-10)12-6-2-5-11(14)8-12/h2,5-8H,1,3-4H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6681 kcal/mol

Physical Properties
Molecular Weight: 190.222 g/mol	logS: -0.65158	SlogP: 1.2736	Reactive groups: 1

Topological Properties
Globularity: 0.117255	Sterimol/B1: 2.37339	Sterimol/B2: 2.87134	Sterimol/B3: 3.73868
Sterimol/B4: 5.14025	Sterimol/L: 11.9088

Surface and Volume Properties
Accessible surface: 392.365	Positive charged surface: 264.252	Negative charged surface: 128.112	Volume: 186.875
Hydrophobic surface: 270.175	Hydrophilic surface: 122.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.