MMsINC Database Search


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MMsINC code: MMs00884338

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O(CCOCCOCCOc1ccccc1O)c1ccccc1O

InChI:

InChI=1/C18H22O6/c19-15-5-1-3-7-17(15)23-13-11-21-9-10-22-12-14-24-18-8-4-2-6-16(18)20/h1-8,19-20H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.892 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -2.84136	SlogP: 2.5888	Reactive groups: 0

Topological Properties
Globularity: 0.0958224	Sterimol/B1: 2.43028	Sterimol/B2: 3.64054	Sterimol/B3: 4.54837
Sterimol/B4: 7.85536	Sterimol/L: 17.2939

Surface and Volume Properties
Accessible surface: 678.029	Positive charged surface: 481.931	Negative charged surface: 196.098	Volume: 323.5
Hydrophobic surface: 563.347	Hydrophilic surface: 114.682

Pharmacophoric Properties
Hydrogen bond donors: 2	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.