MMsINC Database Search


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MMsINC code: MMs03374141

Type: Neutral
Formula: C₉H₁₈O₆

SMILES:

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

InChI:

InChI=1/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7868 kcal/mol

Physical Properties
Molecular Weight: 222.237 g/mol	logS: 0.25035	SlogP: -1.7887	Reactive groups: 0

Topological Properties
Globularity: 0.205308	Sterimol/B1: 2.81266	Sterimol/B2: 4.00955	Sterimol/B3: 4.39507
Sterimol/B4: 5.83317	Sterimol/L: 10.881

Surface and Volume Properties
Accessible surface: 419.257	Positive charged surface: 316.825	Negative charged surface: 102.432	Volume: 206
Hydrophobic surface: 202.832	Hydrophilic surface: 216.425

Pharmacophoric Properties
Hydrogen bond donors: 4	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.