MMsINC Database Search


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MMsINC code: MMs02382949

Type: Neutral
Formula: C₁₃H₂₀O₉

SMILES:

O1C(CO)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC

InChI:

InChI=1/C13H20O9/c1-6(15)19-10-9(5-14)22-13(18-4)12(21-8(3)17)11(10)20-7(2)16/h9-14H,5H2,1-4H3/t9-,10+,11+,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7866 kcal/mol

Physical Properties
Molecular Weight: 320.294 g/mol	logS: -0.94944	SlogP: -0.8549	Reactive groups: 0

Topological Properties
Globularity: 0.554875	Sterimol/B1: 2.53127	Sterimol/B2: 3.08798	Sterimol/B3: 6.49397
Sterimol/B4: 8.97459	Sterimol/L: 12.7214

Surface and Volume Properties
Accessible surface: 551.424	Positive charged surface: 384.718	Negative charged surface: 166.706	Volume: 279.625
Hydrophobic surface: 407.304	Hydrophilic surface: 144.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.