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MMsINC code: MMs02472991

Type: Neutral
Formula: C₂₂H₂₆O₆

SMILES:

O(Cc1ccc(cc1)CCc1ccc(cc1)COC(OCC)=O)C(OCC)=O

InChI:

InChI=1/C22H26O6/c1-3-25-21(23)27-15-19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)16-28-22(24)26-4-2/h7-14H,3-6,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3508 kcal/mol

Physical Properties
Molecular Weight: 386.444 g/mol	logS: -5.4477	SlogP: 5.35074	Reactive groups: 0

Topological Properties
Globularity: 0.0221187	Sterimol/B1: 2.17594	Sterimol/B2: 3.54155	Sterimol/B3: 3.83936
Sterimol/B4: 4.88637	Sterimol/L: 27.7365

Surface and Volume Properties
Accessible surface: 754.083	Positive charged surface: 487.179	Negative charged surface: 266.904	Volume: 385.625
Hydrophobic surface: 583.968	Hydrophilic surface: 170.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.