MMsINC Database Search


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MMsINC code: MMs02407039

Type: Neutral
Formula: C₁₄H₂₀O₁₀

SMILES:

O(C(=O)C)C1C(OC(=O)C)C(OC(=O)C)C(O)C(O)C1OC(=O)C

InChI:

InChI=1/C14H20O10/c1-5(15)21-11-9(19)10(20)12(22-6(2)16)14(24-8(4)18)13(11)23-7(3)17/h9-14,19-20H,1-4H3/t9-,10+,11-,12-,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5006 kcal/mol

Physical Properties
Molecular Weight: 348.304 g/mol	logS: -0.99642	SlogP: -1.5514	Reactive groups: 0

Topological Properties
Globularity: 0.206107	Sterimol/B1: 3.32881	Sterimol/B2: 3.96603	Sterimol/B3: 4.59004
Sterimol/B4: 6.9323	Sterimol/L: 14.1481

Surface and Volume Properties
Accessible surface: 569.613	Positive charged surface: 362.125	Negative charged surface: 207.488	Volume: 297.875
Hydrophobic surface: 386.492	Hydrophilic surface: 183.121

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.