MMsINC Database Search


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MMsINC code: MMs03442638

Type: Neutral
Formula: C₂₂H₂₆O₆

SMILES:

O(C)c1cc(O)c(cc1)C(=O)CCCCCCC(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C22H26O6/c1-27-15-9-11-17(21(25)13-15)19(23)7-5-3-4-6-8-20(24)18-12-10-16(28-2)14-22(18)26/h9-14,25-26H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.745 kcal/mol

Physical Properties
Molecular Weight: 386.444 g/mol	logS: -4.36372	SlogP: 4.5212	Reactive groups: 0

Topological Properties
Globularity: 0.00641965	Sterimol/B1: 2.37625	Sterimol/B2: 2.37709	Sterimol/B3: 3.32795
Sterimol/B4: 6.5299	Sterimol/L: 24.9711

Surface and Volume Properties
Accessible surface: 719.224	Positive charged surface: 523.759	Negative charged surface: 195.465	Volume: 376
Hydrophobic surface: 556.345	Hydrophilic surface: 162.879

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: 0

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Ions/Tautomers related molecules: no related molecules available.