MMsINC Database Search


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MMsINC code: MMs02407359

Type: Neutral
Formula: C₁₃H₁₆O₁₀

SMILES:

O1C(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C(O)C1O

InChI:

InChI=1/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9+,10-,11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.525 kcal/mol

Physical Properties
Molecular Weight: 332.261 g/mol	logS: -0.04281	SlogP: -2.2399	Reactive groups: 0

Topological Properties
Globularity: 0.0373526	Sterimol/B1: 2.88136	Sterimol/B2: 2.95525	Sterimol/B3: 3.72622
Sterimol/B4: 5.92839	Sterimol/L: 15.5973

Surface and Volume Properties
Accessible surface: 538.947	Positive charged surface: 371.426	Negative charged surface: 167.521	Volume: 266.375
Hydrophobic surface: 192.007	Hydrophilic surface: 346.94

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.