MMsINC Database Search


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MMsINC code: MMs00746430

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

O(CCOCCOc1cc(OC)ccc1)c1ccc(cc1OC)C=O

InChI:

InChI=1/C19H22O6/c1-21-16-4-3-5-17(13-16)24-10-8-23-9-11-25-18-7-6-15(14-20)12-19(18)22-2/h3-7,12-14H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.414 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -3.52949	SlogP: 2.9907	Reactive groups: 1

Topological Properties
Globularity: 0.124736	Sterimol/B1: 2.14804	Sterimol/B2: 3.19497	Sterimol/B3: 6.6215
Sterimol/B4: 7.9768	Sterimol/L: 18.1904

Surface and Volume Properties
Accessible surface: 670.004	Positive charged surface: 504.886	Negative charged surface: 165.118	Volume: 337.625
Hydrophobic surface: 577.3	Hydrophilic surface: 92.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.