MMsINC Database Search


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MMsINC code: MMs00769886

Type: Ionized
Formula: C₁₃H₁₈Cl₂NO+

SMILES:

Clc1cc(Cl)ccc1OCC[NH+]1CCCCC1

InChI:

InChI=1/C13H17Cl2NO/c14-11-4-5-13(12(15)10-11)17-9-8-16-6-2-1-3-7-16/h4-5,10H,1-3,6-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2289 kcal/mol

Physical Properties
Molecular Weight: 275.199 g/mol	logS: -3.53149	SlogP: 2.441	Reactive groups: 0

Topological Properties
Globularity: 0.112664	Sterimol/B1: 3.38008	Sterimol/B2: 3.77416	Sterimol/B3: 4.15692
Sterimol/B4: 4.57789	Sterimol/L: 13.8429

Surface and Volume Properties
Accessible surface: 475.596	Positive charged surface: 290.871	Negative charged surface: 184.725	Volume: 259.375
Hydrophobic surface: 451.765	Hydrophilic surface: 23.831

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00769885
CHEMBRIDGE-ZINC04472852