MMsINC Database Search


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MMsINC code: MMs03496476

Type: Neutral
Formula: C₇H₁₀O₇

SMILES:

O1C(CO)C(O)C2OC(OC2C1O)=O

InChI:

InChI=1/C7H10O7/c8-1-2-3(9)4-5(6(10)12-2)14-7(11)13-4/h2-6,8-10H,1H2/t2-,3+,4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4801 kcal/mol

Physical Properties
Molecular Weight: 206.15 g/mol	logS: 0.21104	SlogP: -2.0392	Reactive groups: 0

Topological Properties
Globularity: 0.253132	Sterimol/B1: 2.59832	Sterimol/B2: 3.74822	Sterimol/B3: 3.94782
Sterimol/B4: 4.29018	Sterimol/L: 10.6835

Surface and Volume Properties
Accessible surface: 344.293	Positive charged surface: 222.436	Negative charged surface: 121.857	Volume: 155.75
Hydrophobic surface: 99.8186	Hydrophilic surface: 244.4744

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.