MMsINC Database Search


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MMsINC code: MMs03293516

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C16H15Cl2NO2/c1-21-13-5-2-11(3-6-13)8-9-19-16(20)12-4-7-14(17)15(18)10-12/h2-7,10H,8-9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9296 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -4.87934	SlogP: 3.97447	Reactive groups: 0

Topological Properties
Globularity: 0.0435064	Sterimol/B1: 2.84475	Sterimol/B2: 3.30323	Sterimol/B3: 4.53726
Sterimol/B4: 5.41844	Sterimol/L: 19.7166

Surface and Volume Properties
Accessible surface: 573.661	Positive charged surface: 296.216	Negative charged surface: 277.446	Volume: 292.25
Hydrophobic surface: 519.488	Hydrophilic surface: 54.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.