MMsINC Database Search


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MMsINC code: MMs02397386

Type: Neutral
Formula: C₆H₁₂O₅

SMILES:

O1C(CCO)C(O)C(O)C1O

InChI:

InChI=1/C6H12O5/c7-2-1-3-4(8)5(9)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.98 kcal/mol

Physical Properties
Molecular Weight: 164.157 g/mol	logS: 0.84564	SlogP: -2.1922	Reactive groups: 0

Topological Properties
Globularity: 0.130522	Sterimol/B1: 2.7079	Sterimol/B2: 3.41492	Sterimol/B3: 3.70235
Sterimol/B4: 4.83937	Sterimol/L: 10.7638

Surface and Volume Properties
Accessible surface: 347.162	Positive charged surface: 261.858	Negative charged surface: 85.304	Volume: 143.75
Hydrophobic surface: 140.005	Hydrophilic surface: 207.157

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.