MMsINC Database Search


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MMsINC code: MMs02472796

Type: Neutral
Formula: C₁₆H₂₂O₈

SMILES:

O(CCOC(OCC)=O)c1ccc(OCCOC(OCC)=O)cc1

InChI:

InChI=1/C16H22O8/c1-3-19-15(17)23-11-9-21-13-5-7-14(8-6-13)22-10-12-24-16(18)20-4-2/h5-8H,3-4,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8216 kcal/mol

Physical Properties
Molecular Weight: 342.344 g/mol	logS: -3.11004	SlogP: 2.7904	Reactive groups: 0

Topological Properties
Globularity: 0.030872	Sterimol/B1: 2.4356	Sterimol/B2: 2.46935	Sterimol/B3: 4.93699
Sterimol/B4: 5.06756	Sterimol/L: 24.2117

Surface and Volume Properties
Accessible surface: 676.949	Positive charged surface: 481.842	Negative charged surface: 195.107	Volume: 322.625
Hydrophobic surface: 503.762	Hydrophilic surface: 173.187

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.