MMsINC Database Search


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

MMsINC code: MMs03468888

Type: Ionized
Formula: C₁₂H₁₉ClN+

SMILES:

Clc1ccc(cc1)C([NH3+])CCCCC

InChI:

InChI=1/C12H18ClN/c1-2-3-4-5-12(14)10-6-8-11(13)9-7-10/h6-9,12H,2-5,14H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8211 kcal/mol

Physical Properties
Molecular Weight: 212.744 g/mol	logS: -3.83434	SlogP: 3.2988	Reactive groups: 0

Topological Properties
Globularity: 0.0862739	Sterimol/B1: 2.88496	Sterimol/B2: 3.21928	Sterimol/B3: 3.58896
Sterimol/B4: 4.62595	Sterimol/L: 16.1088

Surface and Volume Properties
Accessible surface: 466.917	Positive charged surface: 307.827	Negative charged surface: 159.09	Volume: 228.25
Hydrophobic surface: 388.438	Hydrophilic surface: 78.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

Parent related molecule:

MMs03468887
PUBCHEM-ZINC05973362