MMsINC Database Search


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MMsINC code: MMs02391249

Type: Neutral
Formula: C₆H₁₂O₅

SMILES:

O1C(CO)C(O)C(O)C1OC

InChI:

InChI=1/C6H12O5/c1-10-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4+,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8501 kcal/mol

Physical Properties
Molecular Weight: 164.157 g/mol	logS: 0.70223	SlogP: -1.9282	Reactive groups: 0

Topological Properties
Globularity: 0.143276	Sterimol/B1: 2.5593	Sterimol/B2: 2.64019	Sterimol/B3: 3.42146
Sterimol/B4: 5.57443	Sterimol/L: 10.0127

Surface and Volume Properties
Accessible surface: 353.363	Positive charged surface: 289.356	Negative charged surface: 64.0073	Volume: 146.25
Hydrophobic surface: 193.791	Hydrophilic surface: 159.572

Pharmacophoric Properties
Hydrogen bond donors: 3	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.