MMsINC Database Search


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MMsINC code: MMs02825386

Type: Neutral
Formula: C₂₂H₂₆O₅

SMILES:

O1CC1COc1ccc(cc1CO)C(C)(C)c1ccc(OCC2OC2)cc1

InChI:

InChI=1/C22H26O5/c1-22(2,16-3-6-18(7-4-16)24-11-19-12-25-19)17-5-8-21(15(9-17)10-23)27-14-20-13-26-20/h3-9,19-20,23H,10-14H2,1-2H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.767 kcal/mol

Physical Properties
Molecular Weight: 370.445 g/mol	logS: -4.98644	SlogP: 3.3264	Reactive groups: 1

Topological Properties
Globularity: 0.124079	Sterimol/B1: 2.16393	Sterimol/B2: 2.85226	Sterimol/B3: 7.45629
Sterimol/B4: 8.24248	Sterimol/L: 19.4779

Surface and Volume Properties
Accessible surface: 675.212	Positive charged surface: 417.548	Negative charged surface: 257.664	Volume: 370
Hydrophobic surface: 523.529	Hydrophilic surface: 151.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.