MMsINC Database Search


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MMsINC code: MMs01353498

Type: Ionized
Formula: C₁₂H₁₄Cl₂NO+

SMILES:

Clc1cc(ccc1Cl)C(=O)C[NH+]1CCCC1

InChI:

InChI=1/C12H13Cl2NO/c13-10-4-3-9(7-11(10)14)12(16)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2876 kcal/mol

Physical Properties
Molecular Weight: 259.156 g/mol	logS: -3.58425	SlogP: 1.8548	Reactive groups: 0

Topological Properties
Globularity: 0.0609411	Sterimol/B1: 2.49626	Sterimol/B2: 2.9828	Sterimol/B3: 3.45323
Sterimol/B4: 6.23618	Sterimol/L: 14.952

Surface and Volume Properties
Accessible surface: 462.084	Positive charged surface: 255.449	Negative charged surface: 206.635	Volume: 235.25
Hydrophobic surface: 411.601	Hydrophilic surface: 50.483

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

search links for this molecule:

Parent related molecule:

MMs01353497
ENAMINE-ZINC03291379