MMsINC Database Search


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MMsINC code: MMs03090441

Type: Neutral
Formula: C₁₁H₂₀O₁₀

SMILES:

O1C(COC2OCC(O)C(O)C2O)C(O)C(O)C(O)C1O

InChI:

InChI=1/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.086 kcal/mol

Physical Properties
Molecular Weight: 312.271 g/mol	logS: 1.34018	SlogP: -4.7581	Reactive groups: 0

Topological Properties
Globularity: 0.0420787	Sterimol/B1: 2.96599	Sterimol/B2: 2.97563	Sterimol/B3: 3.14449
Sterimol/B4: 5.73422	Sterimol/L: 15.3236

Surface and Volume Properties
Accessible surface: 519.903	Positive charged surface: 397.287	Negative charged surface: 122.617	Volume: 255.25
Hydrophobic surface: 201.473	Hydrophilic surface: 318.43

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 9

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.