MMsINC Database Search


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MMsINC code: MMs01085147

Type: Neutral
Formula: C₁₂H₁₆ClNO₂

SMILES:

ClCCC(=O)Nc1ccc(OC(C)C)cc1

InChI:

InChI=1/C12H16ClNO2/c1-9(2)16-11-5-3-10(4-6-11)14-12(15)7-8-13/h3-6,9H,7-8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9712 kcal/mol

Physical Properties
Molecular Weight: 241.718 g/mol	logS: -2.93897	SlogP: 3.0412	Reactive groups: 1

Topological Properties
Globularity: 0.0368884	Sterimol/B1: 2.25111	Sterimol/B2: 3.79502	Sterimol/B3: 3.79813
Sterimol/B4: 4.51595	Sterimol/L: 16.3024

Surface and Volume Properties
Accessible surface: 484.359	Positive charged surface: 287.521	Negative charged surface: 196.838	Volume: 233.75
Hydrophobic surface: 322.291	Hydrophilic surface: 162.068

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.