MMsINC Database Search


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MMsINC code: MMs00483172

Type: Neutral
Formula: C₁₀H₁₂ClNO

SMILES:

ClCC(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1487 kcal/mol

Physical Properties
Molecular Weight: 197.665 g/mol	logS: -2.2079	SlogP: 1.36427	Reactive groups: 1

Topological Properties
Globularity: 0.070408	Sterimol/B1: 2.84779	Sterimol/B2: 3.14437	Sterimol/B3: 3.54723
Sterimol/B4: 4.09959	Sterimol/L: 13.4628

Surface and Volume Properties
Accessible surface: 397.933	Positive charged surface: 200.218	Negative charged surface: 197.715	Volume: 190.875
Hydrophobic surface: 251.941	Hydrophilic surface: 145.992

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

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

MMs00483173
BACHEM-ZINC02504633