MMsINC Database Search


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MMsINC code: MMs03374242

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccccc1C(=O)Nc1cc(OC(C)C)ccc1

InChI:

InChI=1/C16H16ClNO2/c1-11(2)20-13-7-5-6-12(10-13)18-16(19)14-8-3-4-9-15(14)17/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3099 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.79396	SlogP: 4.3795	Reactive groups: 0

Topological Properties
Globularity: 0.02681	Sterimol/B1: 2.49593	Sterimol/B2: 2.99322	Sterimol/B3: 3.78327
Sterimol/B4: 6.89111	Sterimol/L: 16.4398

Surface and Volume Properties
Accessible surface: 532.876	Positive charged surface: 290.895	Negative charged surface: 241.981	Volume: 274
Hydrophobic surface: 458.6	Hydrophilic surface: 74.276

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.