MMsINC Database Search


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MMsINC code: MMs00324224

Type: Neutral
Formula: C₂₂H₂₈O₆

SMILES:

O1CCOCCOCCOc2c(-c3c(OCCOCC1)cccc3)cccc2

InChI:

InChI=1/C22H28O6/c1-3-7-21-19(5-1)20-6-2-4-8-22(20)28-18-16-26-14-12-24-10-9-23-11-13-25-15-17-27-21/h1-8H,9-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.333 kcal/mol

Physical Properties
Molecular Weight: 388.46 g/mol	logS: -4.63142	SlogP: 3.1912	Reactive groups: 0

Topological Properties
Globularity: 0.0798614	Sterimol/B1: 2.30062	Sterimol/B2: 3.25823	Sterimol/B3: 4.91739
Sterimol/B4: 8.33117	Sterimol/L: 15.133

Surface and Volume Properties
Accessible surface: 631.894	Positive charged surface: 471.754	Negative charged surface: 150.408	Volume: 382.625
Hydrophobic surface: 612.751	Hydrophilic surface: 19.143

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.