PUBCHEM-ZINC05131864

MMsINC code: MMs03206769

• Type: Ionized
• Formula: C₈H₁₃O₈-
• SMILES: O1C(O)(CC(=O)[O-])C(O)C(O)C(O)C1CO
• InChI: InChI=1/C8H14O8/c9-2-3-5(12)6(13)7(14)8(15,16-3)1-4(10)11/h3,5-7,9,12-15H,1-2H2,(H,10,11)/p-1/t3-,5-,6+,7+,8-/m1/s1

Potential Energy
Epot(MMFF94)=26.5605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 237.184 g/mol
• logS: 0.93651
• SlogP: -4.7112
• Reactive groups: 0

Topological Properties

• Globularity: 0.305773
• Sterimol/B1: 2.66893
• Sterimol/B2: 3.01848
• Sterimol/B3: 3.91133
• Sterimol/B4: 6.59648
• Sterimol/L: 10.0602

Surface and Volume Properties

• Accessible surface: 375.988
• Positive charged surface: 217.295
• Negative charged surface: 158.694
• Volume: 185.25
• Hydrophobic surface: 120.687
• Hydrophilic surface: 255.301

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 2
• 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