MMsINC Database Search


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MMsINC code: MMs02468940

Type: Neutral
Formula: C₈H₁₂O₈

SMILES:

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

InChI:

InChI=1/C8H12O8/c9-1-3(11)5-6(4(12)2-10)16-8(14)7(13)15-5/h3-6,9-12H,1-2H2/t3-,4+,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.303 kcal/mol

Physical Properties
Molecular Weight: 236.176 g/mol	logS: 0.25444	SlogP: -3.47	Reactive groups: 0

Topological Properties
Globularity: 0.10705	Sterimol/B1: 2.77305	Sterimol/B2: 3.46026	Sterimol/B3: 3.54465
Sterimol/B4: 5.01254	Sterimol/L: 12.8291

Surface and Volume Properties
Accessible surface: 390.19	Positive charged surface: 236.065	Negative charged surface: 154.125	Volume: 185.625
Hydrophobic surface: 117.934	Hydrophilic surface: 272.256

Pharmacophoric Properties
Hydrogen bond donors: 4	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.