MMsINC Database Search


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MMsINC code: MMs01724850

Type: Ionized
Formula: C₁₄H₁₈Cl₂NO₂-

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCCC(=O)[O-]

InChI:

InChI=1/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5616 kcal/mol

Physical Properties
Molecular Weight: 303.209 g/mol	logS: -3.53131	SlogP: 2.04317	Reactive groups: 1

Topological Properties
Globularity: 0.0802168	Sterimol/B1: 3.24634	Sterimol/B2: 3.79918	Sterimol/B3: 4.19141
Sterimol/B4: 7.36568	Sterimol/L: 15.8797

Surface and Volume Properties
Accessible surface: 550.878	Positive charged surface: 278.774	Negative charged surface: 272.104	Volume: 282.5
Hydrophobic surface: 303.812	Hydrophilic surface: 247.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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:

MMs01724849
FDA-ZINC00001115