MMsINC Database Search


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MMsINC code: MMs00825309

Type: Ionized
Formula: C₁₃H₂₀Cl₂NO+

SMILES:

Clc1cccc(Cl)c1OCCC[NH+](CC)CC

InChI:

InChI=1/C13H19Cl2NO/c1-3-16(4-2)9-6-10-17-13-11(14)7-5-8-12(13)15/h5,7-8H,3-4,6,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0623 kcal/mol

Physical Properties
Molecular Weight: 277.215 g/mol	logS: -3.63353	SlogP: 2.687	Reactive groups: 0

Topological Properties
Globularity: 0.0535112	Sterimol/B1: 2.76728	Sterimol/B2: 3.07794	Sterimol/B3: 4.20069
Sterimol/B4: 6.23336	Sterimol/L: 15.1129

Surface and Volume Properties
Accessible surface: 528.754	Positive charged surface: 307.134	Negative charged surface: 221.62	Volume: 270.5
Hydrophobic surface: 464.843	Hydrophilic surface: 63.911

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:

MMs00825308
CHEMBRIDGE-ZINC05008033