MMsINC Database Search


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MMsINC code: MMs00017341

Type: Neutral
Formula: C₁₆H₂₂O₅

SMILES:

O1CCOCCOc2cc(ccc2OCCOCC1)C=C

InChI:

InChI=1/C16H22O5/c1-2-14-3-4-15-16(13-14)21-12-10-19-8-6-17-5-7-18-9-11-20-15/h2-4,13H,1,5-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.912 kcal/mol

Physical Properties
Molecular Weight: 294.347 g/mol	logS: -3.15909	SlogP: 2.1506	Reactive groups: 0

Topological Properties
Globularity: 0.0508092	Sterimol/B1: 2.56225	Sterimol/B2: 3.79425	Sterimol/B3: 5.20897
Sterimol/B4: 5.67606	Sterimol/L: 15.7181

Surface and Volume Properties
Accessible surface: 531.959	Positive charged surface: 409.526	Negative charged surface: 122.432	Volume: 294.375
Hydrophobic surface: 469.38	Hydrophilic surface: 62.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.