MMsINC Database Search


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MMsINC code: MMs00747275

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1ccccc1OCCCOc1ccc(OCC)cc1

InChI:

InChI=1/C17H19ClO3/c1-2-19-14-8-10-15(11-9-14)20-12-5-13-21-17-7-4-3-6-16(17)18/h3-4,6-11H,2,5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3509 kcal/mol

Physical Properties
Molecular Weight: 306.789 g/mol	logS: -4.59363	SlogP: 4.5866	Reactive groups: 0

Topological Properties
Globularity: 0.00766261	Sterimol/B1: 2.37493	Sterimol/B2: 2.37875	Sterimol/B3: 3.11395
Sterimol/B4: 6.40365	Sterimol/L: 19.6302

Surface and Volume Properties
Accessible surface: 600.212	Positive charged surface: 356.887	Negative charged surface: 243.325	Volume: 300.5
Hydrophobic surface: 561.684	Hydrophilic surface: 38.528

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.