MMsINC Database Search


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MMsINC code: MMs02479074

Type: Neutral
Formula: C₆H₁₂O₅

SMILES:

O1C(CO)C(O)CC(O)C1O

InChI:

InChI=1/C6H12O5/c7-2-5-3(8)1-4(9)6(10)11-5/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2163 kcal/mol

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

Topological Properties
Globularity: 0.24251	Sterimol/B1: 2.48451	Sterimol/B2: 2.56061	Sterimol/B3: 3.86941
Sterimol/B4: 5.69043	Sterimol/L: 9.62191

Surface and Volume Properties
Accessible surface: 335.474	Positive charged surface: 266.057	Negative charged surface: 69.4172	Volume: 141.875
Hydrophobic surface: 150.55	Hydrophilic surface: 184.924

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.