MMsINC Database Search


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MMsINC code: MMs02432244

Type: Neutral
Formula: C₈H₁₄O₆

SMILES:

O1COC(CO)C1C1OCOC1CO

InChI:

InChI=1/C8H14O6/c9-1-5-7(13-3-11-5)8-6(2-10)12-4-14-8/h5-10H,1-4H2/t5-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3901 kcal/mol

Physical Properties
Molecular Weight: 206.194 g/mol	logS: 0.5353	SlogP: -1.546	Reactive groups: 0

Topological Properties
Globularity: 0.205361	Sterimol/B1: 2.37144	Sterimol/B2: 2.5284	Sterimol/B3: 4.29781
Sterimol/B4: 6.64698	Sterimol/L: 11.2019

Surface and Volume Properties
Accessible surface: 389.739	Positive charged surface: 317.581	Negative charged surface: 72.1576	Volume: 177.375
Hydrophobic surface: 203.434	Hydrophilic surface: 186.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.