MMsINC Database Search


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MMsINC code: MMs02435195

Type: Neutral
Formula: C₉H₁₈O₆

SMILES:

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

InChI:

InChI=1/C9H18O6/c1-12-7-6(11)5(4-10)15-9(14-3)8(7)13-2/h5-11H,4H2,1-3H3/t5-,6-,7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3544 kcal/mol

Physical Properties
Molecular Weight: 222.237 g/mol	logS: 0.21441	SlogP: -1.2591	Reactive groups: 0

Topological Properties
Globularity: 0.331844	Sterimol/B1: 2.4963	Sterimol/B2: 2.53461	Sterimol/B3: 5.54121
Sterimol/B4: 7.9155	Sterimol/L: 10.2738

Surface and Volume Properties
Accessible surface: 432.511	Positive charged surface: 395.166	Negative charged surface: 37.3446	Volume: 207.5
Hydrophobic surface: 338.027	Hydrophilic surface: 94.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.