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MMsINC code: MMs00720451

Type: Ionized
Formula: C₁₄H₂₂Cl₂NO₂+

SMILES:

Clc1ccc(Cl)cc1OCCOCC[NH2+]C(CC)C

InChI:

InChI=1/C14H21Cl2NO2/c1-3-11(2)17-6-7-18-8-9-19-14-10-12(15)4-5-13(14)16/h4-5,10-11,17H,3,6-9H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8147 kcal/mol

Physical Properties
Molecular Weight: 307.241 g/mol	logS: -3.64522	SlogP: 2.7507	Reactive groups: 0

Topological Properties
Globularity: 0.116658	Sterimol/B1: 2.05229	Sterimol/B2: 3.23305	Sterimol/B3: 5.95769
Sterimol/B4: 6.63338	Sterimol/L: 15.4032

Surface and Volume Properties
Accessible surface: 547.149	Positive charged surface: 353.856	Negative charged surface: 193.293	Volume: 298
Hydrophobic surface: 486.054	Hydrophilic surface: 61.095

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00720450
CHEMBRIDGE-ZINC02824123