MMsINC Database Search


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MMsINC code: MMs00047222

Type: Neutral
Formula: C₁₇H₁₇ClO₂

SMILES:

ClCc1ccccc1CCOC(=O)c1ccccc1C

InChI:

InChI=1/C17H17ClO2/c1-13-6-2-5-9-16(13)17(19)20-11-10-14-7-3-4-8-15(14)12-18/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9268 kcal/mol

Physical Properties
Molecular Weight: 288.774 g/mol	logS: -4.80874	SlogP: 4.39969	Reactive groups: 1

Topological Properties
Globularity: 0.0852378	Sterimol/B1: 2.09725	Sterimol/B2: 3.5898	Sterimol/B3: 4.68644
Sterimol/B4: 7.05968	Sterimol/L: 16.2881

Surface and Volume Properties
Accessible surface: 539.742	Positive charged surface: 290.683	Negative charged surface: 249.059	Volume: 283.25
Hydrophobic surface: 440.677	Hydrophilic surface: 99.065

Pharmacophoric Properties
Hydrogen bond donors: 0	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.