MMsINC Database Search


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

MMsINC code: MMs02649552

Type: Ionized
Formula: C₁₂H₁₈Cl₂NO+

SMILES:

Clc1c(cccc1Cl)C[NH+](CCC)CCO

InChI:

InChI=1/C12H17Cl2NO/c1-2-6-15(7-8-16)9-10-4-3-5-11(13)12(10)14/h3-5,16H,2,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6491 kcal/mol

Physical Properties
Molecular Weight: 263.188 g/mol	logS: -3.02696	SlogP: 2.047	Reactive groups: 0

Topological Properties
Globularity: 0.183097	Sterimol/B1: 2.42978	Sterimol/B2: 2.98931	Sterimol/B3: 4.35115
Sterimol/B4: 8.15987	Sterimol/L: 12.2037

Surface and Volume Properties
Accessible surface: 470.059	Positive charged surface: 290.077	Negative charged surface: 179.982	Volume: 254.5
Hydrophobic surface: 395.233	Hydrophilic surface: 74.826

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs02649551
PUBCHEM-ZINC00279033