MMsINC Database Search


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MMsINC code: MMs02397387

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2338 kcal/mol

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

Topological Properties
Globularity: 0.124437	Sterimol/B1: 2.95092	Sterimol/B2: 3.14785	Sterimol/B3: 3.49752
Sterimol/B4: 4.86119	Sterimol/L: 10.9598

Surface and Volume Properties
Accessible surface: 344.038	Positive charged surface: 271.122	Negative charged surface: 72.9157	Volume: 143.375
Hydrophobic surface: 144.699	Hydrophilic surface: 199.339

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.