MMsINC Database Search


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MMsINC code: MMs01287584

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1CC(=O)NCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.49 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -4.87934	SlogP: 4.12727	Reactive groups: 0

Topological Properties
Globularity: 0.0348252	Sterimol/B1: 2.51118	Sterimol/B2: 3.90434	Sterimol/B3: 4.05919
Sterimol/B4: 4.76366	Sterimol/L: 19.4649

Surface and Volume Properties
Accessible surface: 575.19	Positive charged surface: 304.475	Negative charged surface: 270.715	Volume: 290.375
Hydrophobic surface: 521.236	Hydrophilic surface: 53.954

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.