MMsINC Database Search


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MMsINC code: MMs02479140

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3472 kcal/mol

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

Topological Properties
Globularity: 0.178061	Sterimol/B1: 2.46463	Sterimol/B2: 3.03863	Sterimol/B3: 3.51362
Sterimol/B4: 5.05835	Sterimol/L: 10.3094

Surface and Volume Properties
Accessible surface: 333.738	Positive charged surface: 257.098	Negative charged surface: 76.6393	Volume: 142.75
Hydrophobic surface: 140.848	Hydrophilic surface: 192.89

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.