MMsINC Database Search


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MMsINC code: MMs02445950

Type: Neutral
Formula: C₁₆H₁₆O₈

SMILES:

O(C)c1cc(O)c2c(c1)C(=O)C1=C(C(O)C(O)C(O)(C)C1O)C2=O

InChI:

InChI=1/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.049 kcal/mol

Physical Properties
Molecular Weight: 336.296 g/mol	logS: -2.02286	SlogP: -1.0763	Reactive groups: 1

Topological Properties
Globularity: 0.0476648	Sterimol/B1: 3.10419	Sterimol/B2: 3.31745	Sterimol/B3: 3.53169
Sterimol/B4: 5.74634	Sterimol/L: 15.7765

Surface and Volume Properties
Accessible surface: 512.516	Positive charged surface: 357.766	Negative charged surface: 154.75	Volume: 279.875
Hydrophobic surface: 247.606	Hydrophilic surface: 264.91

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

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.