MMsINC Database Search


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MMsINC code: MMs00703375

Type: Neutral
Formula: C₁₅H₁₂Cl₃NO₃

SMILES:

Clc1cc(Cl)ccc1OCCOC(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C15H12Cl3NO3/c16-10-1-4-12(5-2-10)19-15(20)22-8-7-21-14-6-3-11(17)9-13(14)18/h1-6,9H,7-8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3347 kcal/mol

Physical Properties
Molecular Weight: 360.624 g/mol	logS: -5.71138	SlogP: 5.2743	Reactive groups: 0

Topological Properties
Globularity: 0.050839	Sterimol/B1: 2.79704	Sterimol/B2: 4.07656	Sterimol/B3: 4.49456
Sterimol/B4: 4.72716	Sterimol/L: 20.3027

Surface and Volume Properties
Accessible surface: 596.787	Positive charged surface: 258.198	Negative charged surface: 338.59	Volume: 297.5
Hydrophobic surface: 538.457	Hydrophilic surface: 58.33

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.