MMsINC Database Search


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MMsINC code: MMs00738904

Type: Neutral
Formula: C₉H₉Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)C(=O)NCCO

InChI:

InChI=1/C9H9Cl2NO2/c10-7-2-1-6(5-8(7)11)9(14)12-3-4-13/h1-2,5,13H,3-4H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1668 kcal/mol

Physical Properties
Molecular Weight: 234.082 g/mol	logS: -2.79705	SlogP: 1.7155	Reactive groups: 0

Topological Properties
Globularity: 0.0241844	Sterimol/B1: 2.6432	Sterimol/B2: 2.66927	Sterimol/B3: 2.67478
Sterimol/B4: 6.50853	Sterimol/L: 13.4993

Surface and Volume Properties
Accessible surface: 417.451	Positive charged surface: 203.012	Negative charged surface: 214.439	Volume: 194.875
Hydrophobic surface: 327.528	Hydrophilic surface: 89.923

Pharmacophoric Properties
Hydrogen bond donors: 2	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.