MMsINC Database Search


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

MMsINC code: MMs03188031

Type: Ionized
Formula: C₁₂H₁₆Cl₂NO₂+

SMILES:

Clc1cc(Cl)ccc1OCC[NH+]1CCOCC1

InChI:

InChI=1/C12H15Cl2NO2/c13-10-1-2-12(11(14)9-10)17-8-5-15-3-6-16-7-4-15/h1-2,9H,3-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8495 kcal/mol

Physical Properties
Molecular Weight: 277.171 g/mol	logS: -3.06882	SlogP: 1.2873	Reactive groups: 0

Topological Properties
Globularity: 0.111806	Sterimol/B1: 3.48432	Sterimol/B2: 3.59864	Sterimol/B3: 3.95412
Sterimol/B4: 4.66092	Sterimol/L: 14.0109

Surface and Volume Properties
Accessible surface: 461.01	Positive charged surface: 286.8	Negative charged surface: 174.209	Volume: 251
Hydrophobic surface: 423.087	Hydrophilic surface: 37.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs03188030
PUBCHEM-ZINC04990004