MMsINC Database Search


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MMsINC code: MMs01340861

Type: Neutral
Formula: C₁₀H₁₂ClNO

SMILES:

ClCC(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C10H12ClNO/c1-2-8-4-3-5-9(6-8)12-10(13)7-11/h3-6H,2,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0973 kcal/mol

Physical Properties
Molecular Weight: 197.665 g/mol	logS: -3.34139	SlogP: 2.42627	Reactive groups: 1

Topological Properties
Globularity: 0.0475755	Sterimol/B1: 2.10729	Sterimol/B2: 2.23219	Sterimol/B3: 3.39259
Sterimol/B4: 5.72776	Sterimol/L: 13.8335

Surface and Volume Properties
Accessible surface: 411.067	Positive charged surface: 231.933	Negative charged surface: 179.135	Volume: 190.625
Hydrophobic surface: 273.808	Hydrophilic surface: 137.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.