MMsINC Database Search


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MMsINC code: MMs00461820

Type: Neutral
Formula: C₁₆H₂₂O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1OC)C(=O)CC

InChI:

InChI=1/C16H22O8/c1-3-9(18)8-4-5-10(11(6-8)22-2)23-16-15(21)14(20)13(19)12(7-17)24-16/h4-6,12-17,19-21H,3,7H2,1-2H3/t12-,13-,14+,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.787 kcal/mol

Physical Properties
Molecular Weight: 342.344 g/mol	logS: -1.36173	SlogP: -0.5334	Reactive groups: 0

Topological Properties
Globularity: 0.134198	Sterimol/B1: 3.9057	Sterimol/B2: 4.05405	Sterimol/B3: 4.31635
Sterimol/B4: 7.06876	Sterimol/L: 15.6249

Surface and Volume Properties
Accessible surface: 579.107	Positive charged surface: 437.315	Negative charged surface: 141.792	Volume: 305.875
Hydrophobic surface: 344.455	Hydrophilic surface: 234.652

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.