MMsINC Database Search


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MMsINC code: MMs02183301

Type: Neutral
Formula: C₉H₁₈O₇

SMILES:

O1C(CO)C(O)C(O)C(OC)C1(OC)OC

InChI:

InChI=1/C9H18O7/c1-13-8-7(12)6(11)5(4-10)16-9(8,14-2)15-3/h5-8,10-12H,4H2,1-3H3/t5-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1392 kcal/mol

Physical Properties
Molecular Weight: 238.236 g/mol	logS: 0.18576	SlogP: -1.9391	Reactive groups: 0

Topological Properties
Globularity: 0.341714	Sterimol/B1: 4.09127	Sterimol/B2: 4.09449	Sterimol/B3: 4.18345
Sterimol/B4: 5.25291	Sterimol/L: 12.0203

Surface and Volume Properties
Accessible surface: 427.983	Positive charged surface: 377.783	Negative charged surface: 50.2004	Volume: 212.75
Hydrophobic surface: 295.001	Hydrophilic surface: 132.982

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.