MMsINC Database Search


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MMsINC code: MMs00747218

Type: Neutral
Formula: C₁₆H₁₇ClO₃

SMILES:

Clc1ccc(OCCOc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C16H17ClO3/c1-2-18-14-7-9-16(10-8-14)20-12-11-19-15-5-3-13(17)4-6-15/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.469 kcal/mol

Physical Properties
Molecular Weight: 292.762 g/mol	logS: -4.39186	SlogP: 4.1965	Reactive groups: 0

Topological Properties
Globularity: 0.0296128	Sterimol/B1: 2.6519	Sterimol/B2: 3.61116	Sterimol/B3: 3.67409
Sterimol/B4: 3.75663	Sterimol/L: 20.2167

Surface and Volume Properties
Accessible surface: 571.813	Positive charged surface: 332.063	Negative charged surface: 239.75	Volume: 282.625
Hydrophobic surface: 530.862	Hydrophilic surface: 40.951

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.