MMsINC Database Search


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MMsINC code: MMs02382951

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3218 kcal/mol

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

Topological Properties
Globularity: 0.270115	Sterimol/B1: 3.07044	Sterimol/B2: 3.67592	Sterimol/B3: 5.12987
Sterimol/B4: 6.6478	Sterimol/L: 14.0036

Surface and Volume Properties
Accessible surface: 544.353	Positive charged surface: 378.717	Negative charged surface: 165.636	Volume: 283.125
Hydrophobic surface: 398.827	Hydrophilic surface: 145.526

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.